data_CrAsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAsIr
_chemical_formula_sum   'Cr1 As1 Ir1'
_cell_volume   42.67
_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  0.0  0.0  0.07  1.0
  As  As0  1  1.0  0.63  0.11  1.0
  Ir  Ir2  1  0.41  0.81  0.04  1.0

data_CrAsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAsIr
_chemical_formula_sum   'Cr1 As1 Ir1'
_cell_volume   42.67
_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  0.07  1.0
  As  As1  1  1.0  0.63  0.11  1.0
  Ir  Ir2  1  0.41  0.81  0.04  1.0

Cr As Ir