data_BaCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   39.83
_cell_angle_beta   39.83
_cell_angle_gamma   39.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Ru
_chemical_formula_sum   'Ba1 Cu2 Ru1'
_cell_volume   83.74
_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
  Ba  Ba0  1  0.0  0.0  0.41  1.0
  Cu  Cu1  1  0.0  0.0  0.57  1.0
  Cu  Cu2  1  0.0  0.0  0.24  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_BaCu2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.19
_cell_length_b   4.15
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   113.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCu2Ru
_chemical_formula_sum   'Ba2 Cu4 Ru2'
_cell_volume   167.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  -0.0  0.0  0.59  1.0
  Cu  Cu1  2  -0.0  0.0  0.76  1.0
  Cu  Cu2  2  -0.0  0.0  0.43  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Ba Cu Cu Ru
Ba Cu Cu Ru 0 2 o o o 0 1 o o o 2 3 o o o 