data_BMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25
_cell_length_b   8.25
_cell_length_c   8.25
_cell_angle_alpha   158.12
_cell_angle_beta   157.74
_cell_angle_gamma   31.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BMoSe2
_chemical_formula_sum   'B1 Mo1 Se2'
_cell_volume   79.13
_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
  Mo  Mo1  1  0.0  0.0  0.94  1.0
  Se  Se2  1  0.57  0.0  0.08  1.0
  Se  Se3  1  0.0  0.59  0.86  1.0

data_BMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.18
_cell_length_c   8.25
_cell_angle_alpha   101.13
_cell_angle_beta   100.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BMoSe2
_chemical_formula_sum   'B1 Mo1 Se2'
_cell_volume   79.13
_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
  Mo  Mo1  1  0.0  0.94  0.94  1.0
  Se  Se2  1  0.0  0.08  0.52  1.0
  Se  Se3  1  0.41  0.27  0.27  1.0

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