data_VRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.71
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   91.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VRuSe2
_chemical_formula_sum   'V1 Ru1 Se2'
_cell_volume   88.13
_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  V3  1  0.35  0.0  0.34  1.0
  Ru  Ru0  1  0.26  0.86  0.36  1.0
  Se  Se1  1  0.24  0.0  0.71  1.0
  Se  Se2  1  0.37  0.86  0.99  1.0

data_VRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.79
_cell_length_c   6.27
_cell_angle_alpha   91.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VRuSe2
_chemical_formula_sum   'V1 Ru1 Se2'
_cell_volume   88.13
_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  0.0  0.65  0.66  1.0
  Ru  Ru1  1  0.14  0.74  0.64  1.0
  Se  Se2  1  0.0  0.76  0.29  1.0
  Se  Se3  1  0.14  0.63  0.01  1.0

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