data_CrFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   144.67
_cell_angle_beta   129.27
_cell_angle_gamma   63.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Ir
_chemical_formula_sum   'Cr1 Fe2 Ir1'
_cell_volume   50.54
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.08  0.16  1.0
  Fe  Fe2  1  0.47  0.0  0.97  1.0
  Ir  Ir3  1  0.0  0.0  0.13  1.0

data_CrFe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.16
_cell_length_c   4.85
_cell_angle_alpha   115.37
_cell_angle_beta   107.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Ir
_chemical_formula_sum   'Cr1 Fe2 Ir1'
_cell_volume   50.54
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.97  0.5  1.0
  Fe  Fe2  1  0.92  0.08  0.08  1.0
  Ir  Ir3  1  0.0  0.13  0.13  1.0

Cr Fe Fe Ir