data_Cr2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   4.02
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   103.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReIr
_chemical_formula_sum   'Cr2 Re1 Ir1'
_cell_volume   53.29
_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  0.27  0.01  0.08  1.0
  Cr  Cr1  1  0.78  0.0  0.18  1.0
  Re  Re3  1  0.6  0.0  0.81  1.0
  Ir  Ir2  1  0.9  0.01  0.43  1.0

data_Cr2ReIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.65
_cell_length_b   4.02
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   103.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cr2ReIr
_chemical_formula_sum   'Cr2 Re1 Ir1'
_cell_volume   53.29
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.27  0.0  0.08  1.0
  Cr  Cr1  1  0.78  0.0  0.18  1.0
  Re  Re2  1  0.6  0.0  0.81  1.0
  Ir  Ir3  1  0.9  0.0  0.43  1.0

Cr Cr Re Ir
Cr Cr Re Ir 0 1 - o o 0 1 o o o 0 2 o o - 0 2 - o - 1 3 o o o 1 2 o o - 