data_ScVSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   147.64
_cell_angle_beta   147.64
_cell_angle_gamma   46.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScVSe2
_chemical_formula_sum   'Sc1 V1 Se2'
_cell_volume   78.76
_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  V3  1  0.0  0.81  0.99  1.0
  Se  Se1  1  0.81  0.0  0.99  1.0
  Se  Se2  1  0.0  0.0  0.98  1.0

data_ScVSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   113.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScVSe2
_chemical_formula_sum   'Sc2 V2 Se4'
_cell_volume   157.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  V  V1  2  0.32  0.5  0.82  1.0
  Se  Se2  2  0.0  0.0  0.82  1.0
  Se  Se3  2  0.01  0.0  0.02  1.0

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