data_BIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   32.21
_cell_angle_beta   32.21
_cell_angle_gamma   32.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BIr2Se
_chemical_formula_sum   'B1 Ir2 Se1'
_cell_volume   57.71
_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  0.83  1.0
  Ir  Ir2  1  0.0  0.0  0.55  1.0
  Se  Se3  1  0.0  0.0  0.69  1.0

data_BIr2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   3.39
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   108.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BIr2Se
_chemical_formula_sum   'B2 Ir4 Se2'
_cell_volume   115.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.17  1.0
  Ir  Ir2  2  0.0  0.0  0.45  1.0
  Se  Se3  2  0.0  0.0  0.31  1.0

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