data_RhW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   2.89
_cell_angle_alpha   98.54
_cell_angle_beta   98.54
_cell_angle_gamma   117.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RhW2Br
_chemical_formula_sum   'Rh1 W2 Br1'
_cell_volume   65.57
_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
  Rh  Rh1  1  0.69  0.0  0.0  1.0
  W  W2  1  0.93  0.2  0.39  1.0
  W  W3  1  0.93  0.8  0.39  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_RhW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   117.16
_cell_angle_beta   98.54
_cell_angle_gamma   98.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RhW2Br
_chemical_formula_sum   'Rh1 W2 Br1'
_cell_volume   65.57
_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
  Rh  Rh0  1  0.0  0.69  0.0  1.0
  W  W1  1  0.39  0.93  0.2  1.0
  W  W2  1  0.39  0.93  0.8  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Rh W W Br
Rh W W Br 0 3 + o o 0 1 o o o 1 3 + o o 2 3 + + o 2 3 + + + 