data_Ba2MoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   5.18
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   94.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MoRu
_chemical_formula_sum   'Ba2 Mo1 Ru1'
_cell_volume   104.32
_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  0.02  0.59  0.42  1.0
  Ba  Ba1  1  0.85  0.59  0.51  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.74  0.0  0.97  1.0

data_Ba2MoRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.18
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   94.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MoRu
_chemical_formula_sum   'Ba2 Mo1 Ru1'
_cell_volume   104.32
_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  0.02  0.59  0.42  1.0
  Ba  Ba1  1  0.85  0.59  0.51  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.74  0.0  0.97  1.0

Ba Ba Mo Ru
Ba Ba Mo Ru 0 1 - o o 2 3 - o - 