data_V2ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   3.92
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2ReSe
_chemical_formula_sum   'V2 Re1 Se1'
_cell_volume   57.69
_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  0.47  0.96  0.25  1.0
  V  V3  1  0.47  0.96  0.75  1.0
  Re  Re0  1  0.0  0.0  0.5  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_V2ReSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.95
_cell_length_b   5.0
_cell_length_c   3.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   V2ReSe
_chemical_formula_sum   'V2 Re1 Se1'
_cell_volume   57.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.47  0.25  0.96  1.0
  Re  Re1  1  0.0  0.5  0.0  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

V V Re Se
V V Re Se 0 3 o + o 0 3 + + o 0 2 o + o 0 2 + + o 1 2 o + o 1 2 + + o 1 3 o + + 1 3 + + + 