data_Zn2GaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   135.43
_cell_angle_beta   135.43
_cell_angle_gamma   64.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GaIr
_chemical_formula_sum   'Zn2 Ga1 Ir1'
_cell_volume   57.5
_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
  Zn  Zn2  1  0.0  0.86  0.07  1.0
  Zn  Zn3  1  0.86  0.0  0.07  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.15  1.0

data_Zn2GaIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   122.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2GaIr
_chemical_formula_sum   'Zn4 Ga2 Ir2'
_cell_volume   115.0
_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
  Zn  Zn0  4  0.36  0.43  0.79  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.35  0.5  0.85  1.0

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