data_BaCr2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   43.03
_cell_angle_beta   43.03
_cell_angle_gamma   43.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Bi
_chemical_formula_sum   'Ba1 Cr2 Bi1'
_cell_volume   123.59
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.0  0.68  1.0
  Cr  Cr3  1  0.0  0.0  0.36  1.0
  Bi  Bi1  1  0.0  0.0  0.02  1.0

data_BaCr2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.44
_cell_length_b   4.87
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   115.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCr2Bi
_chemical_formula_sum   'Ba2 Cr4 Bi2'
_cell_volume   247.19
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  0.0  0.0  0.36  1.0
  Cr  Cr2  2  0.0  0.0  0.68  1.0
  Bi  Bi3  2  0.0  0.0  0.02  1.0

Ba Cr Cr Bi
Ba Cr Cr Bi 0 3 o o o 0 1 o o - 0 2 o o o 1 2 o o o 1 3 o o + 2 3 o o o 