data_Sc2VRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   138.43
_cell_angle_beta   138.43
_cell_angle_gamma   60.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VRu
_chemical_formula_sum   'Sc2 V1 Ru1'
_cell_volume   70.17
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.93  0.0  0.35  1.0
  V  V3  1  0.0  0.0  0.71  1.0
  Ru  Ru0  1  0.0  0.93  0.35  1.0

data_Sc2VRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   5.44
_cell_angle_alpha   110.79
_cell_angle_beta   110.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VRu
_chemical_formula_sum   'Sc2 V1 Ru1'
_cell_volume   70.17
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.65  0.0  0.58  1.0
  V  V2  1  0.29  0.0  0.29  1.0
  Ru  Ru3  1  0.58  0.93  0.58  1.0

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