data_TiRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62
_cell_length_b   7.62
_cell_length_c   4.0
_cell_angle_alpha   95.95
_cell_angle_beta   95.95
_cell_angle_gamma   24.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRuBr2
_chemical_formula_sum   'Ti1 Ru1 Br2'
_cell_volume   97.58
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.23  0.0  0.99  1.0
  Br  Br0  1  0.45  0.0  0.83  1.0
  Br  Br1  1  0.01  0.0  0.14  1.0

data_TiRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.0
_cell_length_c   7.62
_cell_angle_alpha   95.95
_cell_angle_beta   102.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRuBr2
_chemical_formula_sum   'Ti1 Ru1 Br2'
_cell_volume   97.58
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.99  0.23  1.0
  Br  Br2  1  0.0  0.14  0.01  1.0
  Br  Br3  1  0.0  0.83  0.45  1.0

Ti Ru Br Br