data_GaP2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53
_cell_length_b   8.53
_cell_length_c   8.53
_cell_angle_alpha   20.37
_cell_angle_beta   20.37
_cell_angle_gamma   20.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaP2Ir
_chemical_formula_sum   'Ga1 P2 Ir1'
_cell_volume   65.74
_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
  P  P2  1  0.0  0.0  0.93  1.0
  P  P3  1  0.0  0.0  0.11  1.0
  Ir  Ir1  1  0.0  0.0  0.52  1.0

data_GaP2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   3.02
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   101.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaP2Ir
_chemical_formula_sum   'Ga2 P4 Ir2'
_cell_volume   131.49
_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
  P  P1  2  0.0  0.0  0.07  1.0
  P  P2  2  0.0  0.0  0.89  1.0
  Ir  Ir3  2  0.0  0.0  0.48  1.0

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