data_V2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   144.93
_cell_angle_beta   144.93
_cell_angle_gamma   50.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2SeCl
_chemical_formula_sum   'V2 Se1 Cl1'
_cell_volume   67.77
_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
  V  V2  1  0.0  0.0  0.35  1.0
  V  V3  1  0.0  0.78  0.67  1.0
  Se  Se1  1  0.78  0.0  0.67  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_V2SeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   5.91
_cell_angle_alpha   107.54
_cell_angle_beta   107.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2SeCl
_chemical_formula_sum   'V2 Se1 Cl1'
_cell_volume   67.77
_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
  V  V0  1  0.11  0.78  0.11  1.0
  V  V1  1  0.65  0.0  0.65  1.0
  Se  Se2  1  0.33  0.0  0.11  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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