data_RhBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   10.98
_cell_length_c   26.51
_cell_angle_alpha   90.0
_cell_angle_beta   94.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RhBr3
_chemical_formula_sum   'Rh4 Br12'
_cell_volume   1839.02
_cell_formula_units_Z   4
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  0.88  0.64  0.16  1.0
  Rh  Rh1  1  0.88  0.97  0.16  1.0
  Rh  Rh2  1  0.38  0.14  0.16  1.0
  Rh  Rh3  1  0.38  0.47  0.16  1.0
  Br  Br4  1  0.08  0.13  0.22  1.0
  Br  Br5  1  0.08  0.48  0.22  1.0
  Br  Br6  1  0.05  0.8  0.22  1.0
  Br  Br7  1  0.58  0.63  0.22  1.0
  Br  Br8  1  0.58  0.98  0.22  1.0
  Br  Br9  1  0.55  0.3  0.22  1.0
  Br  Br10  1  0.22  0.3  0.11  1.0
  Br  Br11  1  0.19  0.63  0.11  1.0
  Br  Br12  1  0.19  0.98  0.11  1.0
  Br  Br13  1  0.72  0.8  0.11  1.0
  Br  Br14  1  0.69  0.13  0.11  1.0
  Br  Br15  1  0.69  0.48  0.11  1.0

Br Br Br Br Br Br Rh Rh 0 7 + o o 0 6 o - o 1 6 o o o 1 7 o o o 2 6 o o o 2 7 o + o 3 6 o - o 3 7 o o o 4 6 o o o 4 7 o o o 5 7 + + o 5 6 o o o 
data_RhBr3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.34
_cell_length_b   10.98
_cell_length_c   26.51
_cell_angle_alpha   90.0
_cell_angle_beta   94.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   RhBr3
_chemical_formula_sum   'Rh4 Br12'
_cell_volume   1839.02
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.0  0.17  0.0  1.0
  Br  Br1  8  0.19  0.33  0.05  1.0
  Br  Br2  4  0.17  0.0  0.05  1.0

Rh Rh Rh Rh Br Br Br Br Br Br Br Br Br Br Br Br