data_CrAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   147.78
_cell_angle_beta   134.58
_cell_angle_gamma   56.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAs2Ir
_chemical_formula_sum   'Cr1 As2 Ir1'
_cell_volume   60.41
_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  Cr2  1  0.0  0.0  0.6  1.0
  As  As0  1  0.0  0.0  0.46  1.0
  As  As1  1  0.51  0.0  0.55  1.0
  Ir  Ir3  1  0.0  0.1  0.51  1.0

data_CrAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.19
_cell_length_c   5.43
_cell_angle_alpha   112.71
_cell_angle_beta   106.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAs2Ir
_chemical_formula_sum   'Cr1 As2 Ir1'
_cell_volume   60.41
_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  0.6  0.6  1.0
  As  As1  1  0.0  0.46  0.46  1.0
  As  As2  1  0.0  0.55  0.04  1.0
  Ir  Ir3  1  0.9  0.41  0.41  1.0

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