data_GaAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   3.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAs2Ir
_chemical_formula_sum   'Ga1 As2 Ir1'
_cell_volume   68.82
_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
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.32  0.14  0.76  1.0
  As  As1  1  0.32  0.86  0.76  1.0
  Ir  Ir3  1  0.63  0.0  0.0  1.0

data_GaAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   109.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAs2Ir
_chemical_formula_sum   'Ga1 As2 Ir1'
_cell_volume   68.82
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.76  0.32  0.14  1.0
  As  As2  1  0.76  0.32  0.86  1.0
  Ir  Ir3  1  0.0  0.63  0.0  1.0

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