data_Ga3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   115.89
_cell_angle_beta   115.89
_cell_angle_gamma   115.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga3Ir
_chemical_formula_sum   'Ga3 Ir1'
_cell_volume   64.31
_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  0.45  0.03  1.0
  Ga  Ga1  1  0.12  0.77  0.03  1.0
  Ga  Ga2  1  0.88  0.77  0.03  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_Ga3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   115.89
_cell_angle_beta   101.86
_cell_angle_gamma   101.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga3Ir
_chemical_formula_sum   'Ga3 Ir1'
_cell_volume   64.31
_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  0.03  0.15  0.26  1.0
  Ga  Ga1  1  0.03  0.03  0.58  1.0
  Ga  Ga2  1  0.03  0.91  0.26  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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