data_BaCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   144.67
_cell_angle_beta   125.78
_cell_angle_gamma   66.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Ru
_chemical_formula_sum   'Ba1 Cu2 Ru1'
_cell_volume   83.98
_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  0.74  1.0
  Cu  Cu1  1  0.72  0.0  0.93  1.0
  Cu  Cu2  1  0.0  0.58  0.8  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_BaCu2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.16
_cell_length_c   5.66
_cell_angle_alpha   117.11
_cell_angle_beta   107.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Ru
_chemical_formula_sum   'Ba1 Cu2 Ru1'
_cell_volume   83.98
_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  0.26  0.26  0.26  1.0
  Cu  Cu1  1  0.2  0.78  0.78  1.0
  Cu  Cu2  1  0.79  0.07  0.79  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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