data_CaNb2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ru
_chemical_formula_sum   'Ca1 Nb2 Ru1'
_cell_volume   81.75
_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  0.0  0.0  1.0
  Nb  Nb1  1  0.09  0.0  0.85  1.0
  Nb  Nb2  1  0.09  0.0  0.32  1.0
  Ru  Ru3  1  0.0  0.0  0.58  1.0

data_CaNb2Ru
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaNb2Ru
_chemical_formula_sum   'Ca1 Nb2 Ru1'
_cell_volume   81.77
_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  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.09  0.0  0.32  1.0
  Nb  Nb2  1  0.09  0.0  0.85  1.0
  Ru  Ru3  1  0.0  0.0  0.58  1.0

Ca Nb Nb Ru
Ca Nb Nb Ru 0 1 o o - 0 2 o o o 1 3 o o o 2 2 o + o 2 2 + o o 2 3 o o o 3 3 o + o 3 3 + o o 