data_VCrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   17.92
_cell_angle_beta   17.92
_cell_angle_gamma   17.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrRu2
_chemical_formula_sum   'V1 Cr1 Ru2'
_cell_volume   53.56
_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
  Cr  Cr0  1  0.0  0.0  0.77  1.0
  Ru  Ru1  1  0.0  0.0  0.2  1.0
  Ru  Ru2  1  0.0  0.0  0.33  1.0

data_VCrRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   2.7
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   100.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VCrRu2
_chemical_formula_sum   'V2 Cr2 Ru4'
_cell_volume   107.11
_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
  Cr  Cr1  2  0.0  0.0  0.23  1.0
  Ru  Ru2  2  0.0  0.0  0.67  1.0
  Ru  Ru3  2  0.0  0.0  0.8  1.0

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