data_GaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   6.75
_cell_angle_alpha   109.88
_cell_angle_beta   109.88
_cell_angle_gamma   31.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaIr2
_chemical_formula_sum   'Ga2 Ir4'
_cell_volume   88.37
_cell_formula_units_Z   2
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  0.59  0.0  0.92  1.0
  Ga  Ga1  1  1.0  0.0  0.39  1.0
  Ir  Ir2  1  0.21  0.0  0.3  1.0
  Ir  Ir3  1  0.44  0.0  0.01  1.0
  Ir  Ir4  1  0.15  0.0  0.3  1.0
  Ir  Ir5  1  0.38  0.0  0.01  1.0

data_GaIr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.81
_cell_length_b   5.18
_cell_length_c   6.75
_cell_angle_alpha   109.88
_cell_angle_beta   90.0
_cell_angle_gamma   105.74
_symmetry_Int_Tables_number   2
_chemical_formula_structural   GaIr2
_chemical_formula_sum   'Ga2 Ir4'
_cell_volume   88.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.2  0.74  1.0
  Ir  Ir1  2  0.0  0.36  0.64  1.0
  Ir  Ir2  2  0.0  0.42  0.65  1.0

Ga Ga Ir Ir Ir Ir
Ga Ga Ir Ir Ir Ir 0 3 o o + 1 4 + o o 2 4 o o o 3 5 o o o 