data_CaLaNbRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaNbRe
_chemical_formula_sum   'Ca1 La1 Nb1 Re1'
_cell_volume   92.47
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.59  0.59  0.59  1.0
  Nb  Nb2  1  0.79  0.79  0.79  1.0
  Re  Re3  1  0.38  0.38  0.38  1.0

data_CaLaNbRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaNbRe
_chemical_formula_sum   'Ca3 La3 Nb3 Re3'
_cell_volume   277.42
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  La  La1  3  0.0  0.0  0.41  1.0
  Nb  Nb2  3  0.0  0.0  0.21  1.0
  Re  Re3  3  0.0  0.0  0.62  1.0

Ca La Nb Re
Ca La Nb Re 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
CaLaNbRe crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 4-coordinate geometry to one Nb(1) and three equivalent Re(1) atoms. The Ca(1)-Nb(1) bond length is 2.55 Å. All Ca(1)-Re(1) bond lengths are 3.00 Å. La(1) is bonded in a distorted linear geometry to one Nb(1) and four equivalent Re(1) atoms. The La(1)-Nb(1) bond length is 2.55 Å. There is one shorter (2.55 Å) and three longer (3.33 Å) La(1)-Re(1) bond lengths. Nb(1) is bonded in a distorted linear geometry to one Ca(1), one La(1), and three equivalent Re(1) atoms. All Nb(1)-Re(1) bond lengths are 3.08 Å. Re(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), four equivalent La(1), and three equivalent Nb(1) atoms.