data_VRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   131.81
_cell_angle_beta   131.81
_cell_angle_gamma   70.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VRu2Se
_chemical_formula_sum   'V1 Ru2 Se1'
_cell_volume   57.14
_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  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.93  0.0  0.93  1.0
  Ru  Ru1  1  0.0  0.93  0.93  1.0
  Se  Se2  1  0.0  0.0  0.85  1.0

data_VRu2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   125.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VRu2Se
_chemical_formula_sum   'V2 Ru4 Se2'
_cell_volume   114.28
_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
  V  V0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  4  0.04  0.04  0.0  1.0
  Se  Se2  2  0.0  0.0  0.85  1.0

V Ru Ru Se