data_BIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   154.78
_cell_angle_beta   149.31
_cell_angle_gamma   40.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BIrSe2
_chemical_formula_sum   'B1 Ir1 Se2'
_cell_volume   74.45
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.58  1.0
  Se  Se2  1  0.0  0.85  0.86  1.0
  Se  Se3  1  0.53  0.0  0.71  1.0

data_BIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.7
_cell_length_c   7.0
_cell_angle_alpha   105.34
_cell_angle_beta   102.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BIrSe2
_chemical_formula_sum   'B1 Ir1 Se2'
_cell_volume   74.45
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.58  0.58  1.0
  Se  Se2  1  0.0  0.71  0.19  1.0
  Se  Se3  1  0.15  0.01  0.01  1.0

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