data_BiIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   149.34
_cell_angle_beta   128.36
_cell_angle_gamma   61.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiIr2Se
_chemical_formula_sum   'Bi1 Ir2 Se1'
_cell_volume   75.7
_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
  Bi  Bi0  1  0.0  0.51  0.61  1.0
  Ir  Ir1  1  0.0  0.0  0.19  1.0
  Ir  Ir2  1  0.52  0.0  0.51  1.0
  Se  Se3  1  0.0  0.0  0.6  1.0

data_BiIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.02
_cell_length_c   5.76
_cell_angle_alpha   115.82
_cell_angle_beta   105.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiIr2Se
_chemical_formula_sum   'Bi1 Ir2 Se1'
_cell_volume   75.7
_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
  Bi  Bi0  1  0.49  0.11  0.11  1.0
  Ir  Ir1  1  0.0  0.19  0.19  1.0
  Ir  Ir2  1  0.0  0.51  0.98  1.0
  Se  Se3  1  0.0  0.6  0.6  1.0

Bi Ir Ir Se
Bi Ir Ir Se 0 1 o + + 0 1 o o o 0 2 o + + 0 2 o o o 0 2 - + o 0 3 o o o 0 3 o + o 1 2 o o o 1 3 o o o 2 2 o + + 2 3 + o o 