data_CsSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsSi2B
_chemical_formula_sum   'Cs1 Si2 B1'
_cell_volume   85.84
_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
  Cs  Cs1  1  0.5  0.5  0.5  1.0
  Si  Si2  1  0.75  0.75  0.75  1.0
  Si  Si3  1  0.25  0.25  0.25  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CsSi2B
_symmetry_space_group_name_H-M   Fm-3m
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   225
_chemical_formula_structural   CsSi2B
_chemical_formula_sum   'Cs4 Si8 B4'
_cell_volume   343.36
_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
  Cs  Cs0  4  0.0  0.0  0.0  1.0
  Si  Si1  8  0.25  0.25  0.25  1.0
  B  B2  4  0.0  0.0  0.5  1.0

Cs Si Si B
CsBSi2 is Heusler structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a distorted body-centered cubic geometry to six equivalent B(1), four equivalent Si(1), and four equivalent Si(2) atoms. There are three shorter (3.49 Å) and three longer (3.51 Å) Cs(1)-B(1) bond lengths. There is one shorter (3.02 Å) and three longer (3.03 Å) Cs(1)-Si(1) bond lengths. There is one shorter (3.02 Å) and three longer (3.03 Å) Cs(1)-Si(2) bond lengths. B(1) is bonded to six equivalent Cs(1) atoms to form BCs6 octahedra that share corners with six equivalent B(1)Cs6 octahedra, corners with twelve equivalent Si(1)Cs4 tetrahedra, corners with twelve equivalent Si(2)Cs4 tetrahedra, edges with twelve equivalent B(1)Cs6 octahedra, faces with four equivalent Si(1)Cs4 tetrahedra, and faces with four equivalent Si(2)Cs4 tetrahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to four equivalent Cs(1) atoms to form SiCs4 tetrahedra that share corners with twelve equivalent B(1)Cs6 octahedra, corners with four equivalent Si(2)Cs4 tetrahedra, corners with twelve equivalent Si(1)Cs4 tetrahedra, edges with six equivalent Si(2)Cs4 tetrahedra, and faces with four equivalent B(1)Cs6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Si site, Si(2) is bonded to four equivalent Cs(1) atoms to form SiCs4 tetrahedra that share corners with twelve equivalent B(1)Cs6 octahedra, corners with four equivalent Si(1)Cs4 tetrahedra, corners with twelve equivalent Si(2)Cs4 tetrahedra, edges with six equivalent Si(1)Cs4 tetrahedra, and faces with four equivalent B(1)Cs6 octahedra. The corner-sharing octahedral tilt angles are 55°.