data_ScV2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV2Se
_chemical_formula_sum   'Sc1 V2 Se1'
_cell_volume   67.31
_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
  V  V2  1  0.73  0.0  0.77  1.0
  V  V3  1  0.73  0.0  0.28  1.0
  Se  Se1  1  0.0  0.0  0.03  1.0

data_ScV2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV2Se
_chemical_formula_sum   'Sc1 V2 Se1'
_cell_volume   67.31
_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
  V  V1  1  0.73  0.0  0.28  1.0
  V  V2  1  0.73  0.0  0.77  1.0
  Se  Se3  1  0.0  0.0  0.03  1.0

Sc V V Se
Sc V V Se 0 3 o o o 0 1 - o - 0 2 - o o 1 3 + o + 2 3 + o o 