data_Nb2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.33
_cell_angle_alpha   97.44
_cell_angle_beta   97.44
_cell_angle_gamma   39.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BSe
_chemical_formula_sum   'Nb2 B1 Se1'
_cell_volume   61.36
_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
  Nb  Nb1  1  0.25  0.0  0.85  1.0
  Nb  Nb2  1  0.62  0.0  0.31  1.0
  B  B0  1  0.95  0.0  0.81  1.0
  Se  Se3  1  0.12  0.0  0.76  1.0

data_Nb2BSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.33
_cell_length_c   4.76
_cell_angle_alpha   97.44
_cell_angle_beta   109.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BSe
_chemical_formula_sum   'Nb2 B1 Se1'
_cell_volume   61.36
_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
  Nb  Nb0  1  0.0  0.31  0.62  1.0
  Nb  Nb1  1  0.0  0.85  0.25  1.0
  B  B2  1  0.0  0.81  0.95  1.0
  Se  Se3  1  0.0  0.76  0.12  1.0

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