data_CrCo2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   41.11
_cell_angle_beta   41.11
_cell_angle_gamma   41.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCo2Bi
_chemical_formula_sum   'Cr1 Co2 Bi1'
_cell_volume   62.32
_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  Cr3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.26  1.0
  Co  Co2  1  0.0  0.0  0.62  1.0
  Bi  Bi0  1  0.0  0.0  0.44  1.0

data_CrCo2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.6
_cell_length_b   3.81
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   113.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrCo2Bi
_chemical_formula_sum   'Cr2 Co4 Bi2'
_cell_volume   124.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.0  0.0  0.38  1.0
  Co  Co2  2  0.0  0.0  0.74  1.0
  Bi  Bi3  2  0.0  0.0  0.56  1.0

Cr Co Co Bi
Cr Co Co Bi 0 1 o o o 1 3 o o o 2 3 o o o 