data_Ca2VRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   8.83
_cell_angle_alpha   158.83
_cell_angle_beta   155.63
_cell_angle_gamma   32.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VRu
_chemical_formula_sum   'Ca2 V1 Ru1'
_cell_volume   102.59
_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
  Ca  Ca0  1  0.62  0.0  0.87  1.0
  Ca  Ca1  1  0.0  0.86  0.61  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.48  1.0

data_Ca2VRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.73
_cell_length_c   8.83
_cell_angle_alpha   102.18
_cell_angle_beta   100.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VRu
_chemical_formula_sum   'Ca2 V1 Ru1'
_cell_volume   102.59
_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
  Ca  Ca0  1  0.0  0.87  0.25  1.0
  Ca  Ca1  1  0.14  0.75  0.75  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.48  0.48  1.0

Ca Ca V Ru
Ca Ca V Ru 0 3 o o o 0 3 + o + 0 2 + o + 1 3 o + o 1 2 o + + 