data_GePIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   2.91
_cell_angle_alpha   105.77
_cell_angle_beta   105.77
_cell_angle_gamma   111.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePIr2
_chemical_formula_sum   'Ge1 P1 Ir2'
_cell_volume   60.35
_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
  Ge  Ge0  1  0.83  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.42  0.9  0.0  1.0
  Ir  Ir2  1  0.42  0.1  0.0  1.0

data_GePIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.95
_cell_length_c   5.06
_cell_angle_alpha   118.7
_cell_angle_beta   105.77
_cell_angle_gamma   91.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePIr2
_chemical_formula_sum   'Ge1 P1 Ir2'
_cell_volume   60.35
_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
  Ge  Ge0  1  0.0  0.0  0.83  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.1  0.1  0.51  1.0
  Ir  Ir3  1  0.9  0.9  0.32  1.0

Ge P Ir Ir
Ge P Ir Ir 0 1 + o o 2 3 o + o 