data_V2CuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CuRe
_chemical_formula_sum   'V2 Cu1 Re1'
_cell_volume   54.01
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.5  0.5  0.5  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.5  0.5  0.5  1.0

data_V2CuRe
_symmetry_space_group_name_H-M   Fm-3m
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   225
_chemical_formula_structural   V2CuRe
_chemical_formula_sum   'V8 Cu4 Re4'
_cell_volume   216.04
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
  49  'x+1/2, y+1/2, z'
  50  '-x+1/2, -y+1/2, -z'
  51  '-y+1/2, x+1/2, z'
  52  'y+1/2, -x+1/2, -z'
  53  '-x+1/2, -y+1/2, z'
  54  'x+1/2, y+1/2, -z'
  55  'y+1/2, -x+1/2, z'
  56  '-y+1/2, x+1/2, -z'
  57  'x+1/2, -y+1/2, -z'
  58  '-x+1/2, y+1/2, z'
  59  '-y+1/2, -x+1/2, -z'
  60  'y+1/2, x+1/2, z'
  61  '-x+1/2, y+1/2, -z'
  62  'x+1/2, -y+1/2, z'
  63  'y+1/2, x+1/2, -z'
  64  '-y+1/2, -x+1/2, z'
  65  'z+1/2, x+1/2, y'
  66  '-z+1/2, -x+1/2, -y'
  67  'z+1/2, -y+1/2, x'
  68  '-z+1/2, y+1/2, -x'
  69  'z+1/2, -x+1/2, -y'
  70  '-z+1/2, x+1/2, y'
  71  'z+1/2, y+1/2, -x'
  72  '-z+1/2, -y+1/2, x'
  73  '-z+1/2, x+1/2, -y'
  74  'z+1/2, -x+1/2, y'
  75  '-z+1/2, -y+1/2, -x'
  76  'z+1/2, y+1/2, x'
  77  '-z+1/2, -x+1/2, y'
  78  'z+1/2, x+1/2, -y'
  79  '-z+1/2, y+1/2, x'
  80  'z+1/2, -y+1/2, -x'
  81  'y+1/2, z+1/2, x'
  82  '-y+1/2, -z+1/2, -x'
  83  'x+1/2, z+1/2, -y'
  84  '-x+1/2, -z+1/2, y'
  85  '-y+1/2, z+1/2, -x'
  86  'y+1/2, -z+1/2, x'
  87  '-x+1/2, z+1/2, y'
  88  'x+1/2, -z+1/2, -y'
  89  '-y+1/2, -z+1/2, x'
  90  'y+1/2, z+1/2, -x'
  91  '-x+1/2, -z+1/2, -y'
  92  'x+1/2, z+1/2, y'
  93  'y+1/2, -z+1/2, -x'
  94  '-y+1/2, z+1/2, x'
  95  'x+1/2, -z+1/2, y'
  96  '-x+1/2, z+1/2, -y'
  97  'x+1/2, y, z+1/2'
  98  '-x+1/2, -y, -z+1/2'
  99  '-y+1/2, x, z+1/2'
  100  'y+1/2, -x, -z+1/2'
  101  '-x+1/2, -y, z+1/2'
  102  'x+1/2, y, -z+1/2'
  103  'y+1/2, -x, z+1/2'
  104  '-y+1/2, x, -z+1/2'
  105  'x+1/2, -y, -z+1/2'
  106  '-x+1/2, y, z+1/2'
  107  '-y+1/2, -x, -z+1/2'
  108  'y+1/2, x, z+1/2'
  109  '-x+1/2, y, -z+1/2'
  110  'x+1/2, -y, z+1/2'
  111  'y+1/2, x, -z+1/2'
  112  '-y+1/2, -x, z+1/2'
  113  'z+1/2, x, y+1/2'
  114  '-z+1/2, -x, -y+1/2'
  115  'z+1/2, -y, x+1/2'
  116  '-z+1/2, y, -x+1/2'
  117  'z+1/2, -x, -y+1/2'
  118  '-z+1/2, x, y+1/2'
  119  'z+1/2, y, -x+1/2'
  120  '-z+1/2, -y, x+1/2'
  121  '-z+1/2, x, -y+1/2'
  122  'z+1/2, -x, y+1/2'
  123  '-z+1/2, -y, -x+1/2'
  124  'z+1/2, y, x+1/2'
  125  '-z+1/2, -x, y+1/2'
  126  'z+1/2, x, -y+1/2'
  127  '-z+1/2, y, x+1/2'
  128  'z+1/2, -y, -x+1/2'
  129  'y+1/2, z, x+1/2'
  130  '-y+1/2, -z, -x+1/2'
  131  'x+1/2, z, -y+1/2'
  132  '-x+1/2, -z, y+1/2'
  133  '-y+1/2, z, -x+1/2'
  134  'y+1/2, -z, x+1/2'
  135  '-x+1/2, z, y+1/2'
  136  'x+1/2, -z, -y+1/2'
  137  '-y+1/2, -z, x+1/2'
  138  'y+1/2, z, -x+1/2'
  139  '-x+1/2, -z, -y+1/2'
  140  'x+1/2, z, y+1/2'
  141  'y+1/2, -z, -x+1/2'
  142  '-y+1/2, z, x+1/2'
  143  'x+1/2, -z, y+1/2'
  144  '-x+1/2, z, -y+1/2'
  145  'x, y+1/2, z+1/2'
  146  '-x, -y+1/2, -z+1/2'
  147  '-y, x+1/2, z+1/2'
  148  'y, -x+1/2, -z+1/2'
  149  '-x, -y+1/2, z+1/2'
  150  'x, y+1/2, -z+1/2'
  151  'y, -x+1/2, z+1/2'
  152  '-y, x+1/2, -z+1/2'
  153  'x, -y+1/2, -z+1/2'
  154  '-x, y+1/2, z+1/2'
  155  '-y, -x+1/2, -z+1/2'
  156  'y, x+1/2, z+1/2'
  157  '-x, y+1/2, -z+1/2'
  158  'x, -y+1/2, z+1/2'
  159  'y, x+1/2, -z+1/2'
  160  '-y, -x+1/2, z+1/2'
  161  'z, x+1/2, y+1/2'
  162  '-z, -x+1/2, -y+1/2'
  163  'z, -y+1/2, x+1/2'
  164  '-z, y+1/2, -x+1/2'
  165  'z, -x+1/2, -y+1/2'
  166  '-z, x+1/2, y+1/2'
  167  'z, y+1/2, -x+1/2'
  168  '-z, -y+1/2, x+1/2'
  169  '-z, x+1/2, -y+1/2'
  170  'z, -x+1/2, y+1/2'
  171  '-z, -y+1/2, -x+1/2'
  172  'z, y+1/2, x+1/2'
  173  '-z, -x+1/2, y+1/2'
  174  'z, x+1/2, -y+1/2'
  175  '-z, y+1/2, x+1/2'
  176  'z, -y+1/2, -x+1/2'
  177  'y, z+1/2, x+1/2'
  178  '-y, -z+1/2, -x+1/2'
  179  'x, z+1/2, -y+1/2'
  180  '-x, -z+1/2, y+1/2'
  181  '-y, z+1/2, -x+1/2'
  182  'y, -z+1/2, x+1/2'
  183  '-x, z+1/2, y+1/2'
  184  'x, -z+1/2, -y+1/2'
  185  '-y, -z+1/2, x+1/2'
  186  'y, z+1/2, -x+1/2'
  187  '-x, -z+1/2, -y+1/2'
  188  'x, z+1/2, y+1/2'
  189  'y, -z+1/2, -x+1/2'
  190  '-y, z+1/2, x+1/2'
  191  'x, -z+1/2, y+1/2'
  192  '-x, z+1/2, -y+1/2'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  V  V0  4  0.0  0.0  0.0  1.0
  V  V1  4  0.0  0.0  0.5  1.0
  Re  Re2  4  0.0  0.0  0.0  1.0
  Cu  Cu3  4  0.0  0.0  0.5  1.0

V2ReCu crystallizes in the cubic Fm-3m space group. There are eight inequivalent V sites. In the first V site, V(1) is bonded to six V(2,2,2) and four Re(1,1,1) atoms to form VV6Re4 octahedra that share corners with three equivalent Cu(1)V5Re3 octahedra; corners with four equivalent V(1)V6Re4 octahedra; edges with seven V(1,1,1,1)V6Re4 octahedra; edges with eight Cu(1,1,1,1)V4Re6 octahedra; faces with six V(1,1,1)V5Re5 octahedra; and faces with seven Cu(1,1,1,1)V4Re6 octahedra. The corner-sharing octahedra are not tilted. All V(1)-V(2,2,2) bond lengths are 3.00 Å. All V(1)-Re(1,1,1) bond lengths are 3.00 Å. In the second V site, V(2) is bonded to five V(1,1,1) and five Cu(1,1,1) atoms to form VV5Cu5 octahedra that share corners with four equivalent V(2)V5Cu5 octahedra; corners with six Re(1,1,1)V4Cu4 octahedra; edges with eight V(2,2,2,2)V5Cu5 octahedra; edges with eight Re(1,1,1,1)V4Cu4 octahedra; faces with five Re(1,1,1,1)V4Cu4 octahedra; and faces with six V(2,2,2)V6Cu4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All V(2)-V(1,1) bond lengths are 3.00 Å. All V(2)-Cu(1,1,1) bond lengths are 3.00 Å. In the third V site, V(1) is bonded to five V(2,2,2) and five Re(1,1,1) atoms to form VV5Re5 octahedra that share corners with two equivalent Cu(1)V4Re4 octahedra; corners with four equivalent V(1)V5Re5 octahedra; edges with eight Cu(1,1,1)V4Re6 octahedra; edges with nine V(1,1,1,1)V6Re4 octahedra; faces with five V(1,1,1)V6Re4 octahedra; and faces with seven Cu(1,1,1,1)V4Re6 octahedra. The corner-sharing octahedra are not tilted. All V(1)-V(2,2,2) bond lengths are 3.00 Å. All V(1)-Re(1,1,1) bond lengths are 3.00 Å. In the fourth V site, V(2) is bonded to six V(1,1,1) and four Cu(1,1,1) atoms to form VV6Cu4 octahedra that share corners with three Re(1,1)V4Cu4 octahedra; corners with five V(2,2)V4Cu4 octahedra; edges with six Re(1,1,1,1)V4Cu4 octahedra; edges with nine V(2,2,2,2)V5Cu5 octahedra; faces with four V(2,2)V5Cu5 octahedra; and faces with eight Re(1,1,1,1)V4Cu4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All V(2)-V(1,1) bond lengths are 3.00 Å. All V(2)-Cu(1,1,1) bond lengths are 3.00 Å. In the fifth V site, V(1) is bonded to four V(2,2,2) and four Re(1,1,1) atoms to form VV4Re4 octahedra that share corners with four equivalent V(1)V4Re4 octahedra; corners with four Cu(1,1)V4Re6 octahedra; edges with eight V(1,1,1)V6Re4 octahedra; edges with thirteen Cu(1,1,1,1)V4Re6 octahedra;  a faceface with one Cu(1)V4Re6 octahedra; and faces with three V(1,1,1)V6Re4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. The V(1)-V(2) bond length is 3.00 Å. All V(1)-Re(1,1,1) bond lengths are 3.00 Å. In the sixth V site, V(2) is bonded to four V(1,1,1) and four Cu(1,1,1) atoms to form VV4Cu4 octahedra that share corners with five V(2,2)V6Cu4 octahedra; corners with six Re(1,1,1,1)V4Cu4 octahedra; edges with eight V(2,2,2)V5Cu5 octahedra; edges with eight Re(1,1,1,1)V4Cu4 octahedra; faces with three V(2,2)V5Cu5 octahedra; and faces with three Re(1,1,1)V3Cu5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All V(2)-Cu(1,1,1) bond lengths are 3.00 Å. In the seventh V site, V(1) is bonded to five V(2,2,2) and four Re(1,1,1) atoms to form VV5Re4 octahedra that share corners with two equivalent V(1)V5Re4 octahedra; corners with ten Cu(1,1,1)V5Re4 octahedra; edges with two Cu(1,1)V4Re6 octahedra; edges with ten V(1,1,1,1)V6Re4 octahedra; faces with four V(1,1,1)V6Re4 octahedra; and faces with seven Cu(1,1,1,1)V4Re6 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. The V(1)-V(2) bond length is 3.00 Å. All V(1)-Re(1,1,1) bond lengths are 3.00 Å. In the eighth V site, V(2) is bonded to five V(1,1,1) and five Cu(1,1,1) atoms to form VV5Cu5 octahedra that share corners with four equivalent V(2)V5Cu5 octahedra; corners with six Re(1,1,1)V4Cu4 octahedra; edges with seven V(2,2,2,2)V5Cu5 octahedra; edges with nine Re(1,1,1,1)V4Cu4 octahedra; faces with four Re(1,1,1)V4Cu4 octahedra; and faces with seven V(2,2,2)V5Cu5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All V(2)-Cu(1,1,1) bond lengths are 3.00 Å. There are four inequivalent Re sites. In the first Re site, Re(1) is bonded to four V(1,1,1) and four Cu(1,1,1) atoms to form ReV4Cu4 octahedra that share corners with five Re(1,1)V4Cu4 octahedra; corners with eight V(2,2,2,2)V5Cu5 octahedra; edges with seven V(2,2,2,2)V5Cu5 octahedra; edges with eight Re(1,1,1)V3Cu5 octahedra; faces with two Re(1,1)V5Cu5 octahedra; and faces with four V(2,2,2)V5Cu5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Re(1)-Cu(1,1,1) bond lengths are 3.00 Å. In the second Re site, Re(1) is bonded to three V(1,1,1) and five Cu(1,1,1) atoms to form ReV3Cu5 octahedra that share corners with four equivalent Re(1)V3Cu5 octahedra; corners with five V(2,2,2,2)V5Cu5 octahedra; edges with eight Re(1,1,1)V4Cu4 octahedra; edges with nine V(2,2,2,2)V5Cu5 octahedra; faces with three V(2,2,2)V5Cu5 octahedra; and faces with three Re(1,1)V5Cu5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Re(1)-Cu(1,1,1) bond lengths are 3.00 Å. In the third Re site, Re(1) is bonded to five V(1,1,1) and five Cu(1,1,1) atoms to form ReV5Cu5 octahedra that share corners with two equivalent V(2)V4Cu4 octahedra; corners with five Re(1,1)V5Cu5 octahedra; edges with eight V(2,2,2,2)V5Cu5 octahedra; edges with ten Re(1,1,1,1)V4Cu4 octahedra; faces with three Re(1,1)V4Cu4 octahedra; and faces with seven V(2,2,2,2)V5Cu5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Re(1)-Cu(1,1,1) bond lengths are 3.00 Å. In the fourth Re site, Re(1) is bonded to five V(1,1,1) and three Cu(1,1) atoms to form ReV5Cu3 octahedra that share corners with six V(2,2,2)V5Cu5 octahedra; corners with eight Re(1,1,1)V4Cu4 octahedra; edges with six Re(1,1,1)V4Cu4 octahedra; edges with seven V(2,2,2,2)V5Cu5 octahedra; faces with two Re(1,1)V4Cu4 octahedra; and faces with six V(2,2,2,2)V5Cu5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Re(1)-Cu(1,1) bond lengths are 3.00 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four V(2,2,2) and six Re(1,1,1) atoms to form CuV4Re6 octahedra that share corners with three equivalent V(1)V4Re4 octahedra; corners with six Cu(1,1,1)V4Re6 octahedra; edges with eight V(1,1,1,1)V6Re4 octahedra; edges with eight Cu(1,1,1,1)V4Re6 octahedra; faces with four Cu(1,1,1)V5Re4 octahedra; and faces with seven V(1,1,1,1)V6Re4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. In the second Cu site, Cu(1) is bonded to five V(2,2,2) and four Re(1,1,1) atoms to form CuV5Re4 octahedra that share corners with five Cu(1,1,1,1)V4Re6 octahedra; corners with six V(1,1)V4Re4 octahedra; edges with five V(1,1,1)V6Re4 octahedra; edges with nine Cu(1,1,1,1)V4Re6 octahedra; faces with two Cu(1,1)V4Re6 octahedra; and faces with eight V(1,1,1)V6Re4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. In the third Cu site, Cu(1) is bonded to five V(2,2,2) and three Re(1,1) atoms to form CuV5Re3 octahedra that share corners with five V(1,1)V6Re4 octahedra; corners with nine Cu(1,1,1)V5Re4 octahedra; edges with seven Cu(1,1,1)V4Re6 octahedra; edges with nine V(1,1,1)V6Re4 octahedra; faces with two equivalent Cu(1)V4Re6 octahedra; and faces with four V(1,1,1)V6Re4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. In the fourth Cu site, Cu(1) is bonded to four V(2,2,2) and four Re(1,1,1) atoms to form CuV4Re4 octahedra that share corners with five V(1,1)V5Re5 octahedra; corners with eight Cu(1,1,1,1)V4Re6 octahedra; edges with six Cu(1,1,1)V4Re6 octahedra; edges with nine V(1,1,1)V6Re4 octahedra; faces with two Cu(1,1)V4Re6 octahedra; and faces with three V(1,1,1)V6Re4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°.