data_ZrCrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   143.17
_cell_angle_beta   143.17
_cell_angle_gamma   53.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrBi
_chemical_formula_sum   'Zr1 Cr1 Bi1'
_cell_volume   60.09
_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
  Zr  Zr2  1  0.0  0.0  0.77  1.0
  Cr  Cr1  1  0.0  0.0  0.23  1.0
  Bi  Bi0  1  0.0  0.0  0.76  1.0

data_ZrCrBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   116.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCrBi
_chemical_formula_sum   'Zr2 Cr2 Bi2'
_cell_volume   120.17
_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
  Zr  Zr0  2  0.27  0.5  0.77  1.0
  Cr  Cr1  2  0.23  0.0  0.23  1.0
  Bi  Bi2  2  0.26  0.5  0.76  1.0

Zr Cr Bi
Zr Cr Bi 0 2 o o o 0 1 o o + 0 1 o o o 1 2 o o - 1 2 o o o 