data_NaBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   3.07
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   100.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBSe2
_chemical_formula_sum   'Na1 B1 Se2'
_cell_volume   83.88
_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
  Na  Na1  1  0.43  0.0  0.3  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.3  0.54  0.22  1.0
  Se  Se3  1  0.56  0.54  0.39  1.0

data_NaBSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.13
_cell_length_c   6.73
_cell_angle_alpha   100.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBSe2
_chemical_formula_sum   'Na1 B1 Se2'
_cell_volume   83.88
_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
  Na  Na0  1  0.0  0.57  0.7  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.46  0.44  0.61  1.0
  Se  Se3  1  0.46  0.7  0.78  1.0

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