data_Ca2VRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   3.02
_cell_angle_alpha   90.99
_cell_angle_beta   90.99
_cell_angle_gamma   120.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VRu
_chemical_formula_sum   'Ca2 V1 Ru1'
_cell_volume   80.7
_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  0.33  0.42  0.51  1.0
  Ca  Ca1  1  0.33  0.58  0.51  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.76  0.0  0.0  1.0

data_Ca2VRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.53
_cell_length_b   3.02
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   119.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2VRu
_chemical_formula_sum   'Ca2 V1 Ru1'
_cell_volume   80.75
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.09  1.0
  Ca  Ca1  1  0.58  0.5  0.25  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.24  1.0

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