data_BaRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRu2Br
_chemical_formula_sum   'Ba1 Ru2 Br1'
_cell_volume   97.67
_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  0.34  0.0  0.24  1.0
  Ru  Ru2  1  0.34  0.0  0.6  1.0
  Ru  Ru3  1  0.0  0.0  0.76  1.0
  Br  Br1  1  0.0  0.0  0.11  1.0

data_BaRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRu2Br
_chemical_formula_sum   'Ba1 Ru2 Br1'
_cell_volume   97.67
_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  0.34  0.0  0.24  1.0
  Ru  Ru1  1  0.0  0.0  0.76  1.0
  Ru  Ru2  1  0.34  0.0  0.6  1.0
  Br  Br3  1  0.0  0.0  0.11  1.0

Ba Ru Ru Br
Ba Ru Ru Br 0 3 o o o 1 2 o o o 