data_Ca2VRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.7
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   103.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VRu
_chemical_formula_sum   'Ca2 V1 Ru1'
_cell_volume   86.06
_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  0.42  0.35  0.5  1.0
  Ca  Ca1  1  0.42  0.35  0.17  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.3  0.0  0.83  1.0

data_Ca2VRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.7
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   103.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VRu
_chemical_formula_sum   'Ca2 V1 Ru1'
_cell_volume   86.06
_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  0.42  0.35  0.5  1.0
  Ca  Ca1  1  0.42  0.35  0.17  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.3  0.0  0.83  1.0

Ca Ca V Ru