data_RuWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuWBr2
_chemical_formula_sum   'Ru1 W1 Br2'
_cell_volume   75.04
_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
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.48  1.0
  Br  Br0  1  0.48  0.0  0.69  1.0
  Br  Br1  1  0.48  0.0  0.27  1.0

data_RuWBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.2
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuWBr2
_chemical_formula_sum   'Ru1 W1 Br2'
_cell_volume   75.04
_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
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.0  0.0  0.48  1.0
  Br  Br2  1  0.0  0.48  0.27  1.0
  Br  Br3  1  0.0  0.48  0.69  1.0

Ru W Br Br
Ru W Br Br 0 0 + + o 0 0 o + o 0 0 + o o 0 2 - o - 0 2 o o - 0 3 o + o 0 3 - o o 0 3 - - o 0 3 o o o 1 1 + + o 1 3 - o o 1 3 o o o 1 3 - - o 1 3 o + o 1 2 - o o 1 2 o o o 1 2 - - o 1 2 o + o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o 