data_CrCuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   129.92
_cell_angle_beta   122.47
_cell_angle_gamma   79.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuBi2
_chemical_formula_sum   'Cr1 Cu1 Bi2'
_cell_volume   89.47
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.01  1.0
  Bi  Bi0  1  0.21  0.0  0.06  1.0
  Bi  Bi1  1  0.0  0.52  0.96  1.0

data_CrCuBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   5.03
_cell_length_c   5.23
_cell_angle_alpha   118.77
_cell_angle_beta   115.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuBi2
_chemical_formula_sum   'Cr1 Cu1 Bi2'
_cell_volume   89.47
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.99  0.99  0.99  1.0
  Bi  Bi2  1  0.04  0.56  0.56  1.0
  Bi  Bi3  1  0.16  0.94  0.16  1.0

Cr Cu Bi Bi
Cr Cu Bi Bi 0 1 o o o 0 2 o o o 0 3 o - - 0 3 o o - 1 2 o o o 1 3 o - - 1 3 o o - 2 3 o - - 