data_Ga3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga3Ir
_chemical_formula_sum   'Ga3 Ir1'
_cell_volume   66.4
_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  1.0  0.71  0.32  1.0
  Ga  Ga1  1  1.0  0.71  0.37  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.35  1.0

data_Ga3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.97
_cell_length_b   5.14
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ga3Ir
_chemical_formula_sum   'Ga6 Ir2'
_cell_volume   132.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Ga  Ga1  2  0.21  0.5  0.32  1.0
  Ga  Ga2  2  0.21  0.5  0.37  1.0
  Ir  Ir3  2  0.0  0.0  0.35  1.0

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