data_Cr2BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   3.96
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   95.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2BiIr
_chemical_formula_sum   'Cr2 Bi1 Ir1'
_cell_volume   68.92
_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  Cr1  1  0.91  0.98  0.96  1.0
  Cr  Cr2  1  0.43  0.98  0.0  1.0
  Bi  Bi0  1  0.71  0.0  0.98  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_Cr2BiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.96
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   95.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2BiIr
_chemical_formula_sum   'Cr2 Bi1 Ir1'
_cell_volume   68.92
_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  0.43  0.98  0.0  1.0
  Cr  Cr1  1  0.91  0.98  0.96  1.0
  Bi  Bi2  1  0.71  0.0  0.98  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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