data_BaMo2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   6.54
_cell_angle_alpha   104.3
_cell_angle_beta   104.3
_cell_angle_gamma   37.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2Ru
_chemical_formula_sum   'Ba1 Mo2 Ru1'
_cell_volume   94.65
_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  0.64  1.0
  Mo  Mo1  1  0.19  0.0  0.78  1.0
  Mo  Mo2  1  0.61  0.0  0.62  1.0
  Ru  Ru3  1  0.78  0.0  0.43  1.0

data_BaMo2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.97
_cell_length_c   6.54
_cell_angle_alpha   104.3
_cell_angle_beta   90.0
_cell_angle_gamma   108.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2Ru
_chemical_formula_sum   'Ba1 Mo2 Ru1'
_cell_volume   94.65
_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  1.0  0.36  1.0
  Mo  Mo1  1  0.0  0.39  0.38  1.0
  Mo  Mo2  1  0.0  0.81  0.22  1.0
  Ru  Ru3  1  0.0  0.22  0.57  1.0

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