data_BaRuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   143.44
_cell_angle_beta   137.36
_cell_angle_gamma   57.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRuBr
_chemical_formula_sum   'Ba1 Ru1 Br1'
_cell_volume   89.48
_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  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.61  1.0
  Br  Br1  1  0.0  0.0  0.03  1.0

data_BaRuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.41
_cell_length_c   6.07
_cell_angle_alpha   111.32
_cell_angle_beta   108.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRuBr
_chemical_formula_sum   'Ba1 Ru1 Br1'
_cell_volume   89.48
_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  0.0  1.0
  Ru  Ru1  1  0.0  0.61  0.61  1.0
  Br  Br2  1  0.0  0.03  0.03  1.0

Ba Ru Br