data_BiIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiIrSe2
_chemical_formula_sum   'Bi1 Ir1 Se2'
_cell_volume   100.57
_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  0.0  0.25  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.8  0.0  0.62  1.0
  Se  Se3  1  0.8  0.0  0.88  1.0

data_BiIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.75
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiIrSe2
_chemical_formula_sum   'Bi1 Ir1 Se2'
_cell_volume   100.57
_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  0.0  0.25  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.8  0.62  1.0
  Se  Se3  1  0.0  0.8  0.88  1.0

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