data_CrFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   3.62
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   91.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Ir
_chemical_formula_sum   'Cr1 Fe2 Ir1'
_cell_volume   49.39
_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  0.24  0.0  0.94  1.0
  Fe  Fe1  1  0.0  0.81  0.01  1.0
  Fe  Fe2  1  0.24  0.0  0.23  1.0
  Ir  Ir3  1  0.55  0.81  0.6  1.0

data_CrFe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   3.62
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   91.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Ir
_chemical_formula_sum   'Cr1 Fe2 Ir1'
_cell_volume   49.39
_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  0.24  0.0  0.94  1.0
  Fe  Fe1  1  0.0  0.81  0.01  1.0
  Fe  Fe2  1  0.24  0.0  0.23  1.0
  Ir  Ir3  1  0.55  0.81  0.6  1.0

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