data_ScNb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   4.59
_cell_angle_alpha   103.06
_cell_angle_beta   103.06
_cell_angle_gamma   35.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Se
_chemical_formula_sum   'Sc1 Nb2 Se1'
_cell_volume   74.44
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.44  0.0  0.2  1.0
  Nb  Nb1  1  0.62  0.0  0.25  1.0
  Se  Se3  1  0.53  0.0  0.23  1.0

data_ScNb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.59
_cell_length_c   5.34
_cell_angle_alpha   103.06
_cell_angle_beta   107.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Se
_chemical_formula_sum   'Sc1 Nb2 Se1'
_cell_volume   74.44
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.2  0.44  1.0
  Nb  Nb2  1  0.0  0.25  0.62  1.0
  Se  Se3  1  0.0  0.23  0.53  1.0

Sc Nb Nb Se
Sc Nb Nb Se 0 3 - o o 0 3 o o o 0 2 - o o 0 1 o o o 1 3 o o o 2 3 o o o 