data_GeIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   137.23
_cell_angle_beta   137.23
_cell_angle_gamma   62.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeIr2Se
_chemical_formula_sum   'Ge1 Ir2 Se1'
_cell_volume   62.92
_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  0.0  1.0
  Ir  Ir1  1  0.88  0.0  0.21  1.0
  Ir  Ir2  1  0.0  0.0  0.43  1.0
  Se  Se3  1  0.0  0.88  0.21  1.0

data_GeIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   5.17
_cell_angle_alpha   111.39
_cell_angle_beta   111.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeIr2Se
_chemical_formula_sum   'Ge1 Ir2 Se1'
_cell_volume   62.92
_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  0.0  1.0
  Ir  Ir1  1  0.57  0.0  0.57  1.0
  Ir  Ir2  1  0.79  0.0  0.67  1.0
  Se  Se3  1  0.67  0.88  0.67  1.0

Ge Ir Ir Se