data_RuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   6.4
_cell_length_c   27.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuBr3
_chemical_formula_sum   'Ru2 Br6'
_cell_volume   1031.41
_cell_formula_units_Z   2
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  0.75  0.25  0.23  1.0
  Ru  Ru1  1  0.25  0.25  0.23  1.0
  Br  Br2  1  0.5  0.1  0.16  1.0
  Br  Br3  1  0.0  0.41  0.16  1.0
  Br  Br4  1  0.0  0.94  0.23  1.0
  Br  Br5  1  0.5  0.57  0.23  1.0
  Br  Br6  1  0.0  0.41  0.29  1.0
  Br  Br7  1  0.5  0.1  0.29  1.0

Ru Ru Br Br Br Br Br Br 0 2 o o o 0 7 o o o 0 5 o o o 0 1 o o o 0 1 + o o 0 4 + - o 0 3 + o o 0 6 + o o 1 4 o - o 1 3 o o o 1 6 o o o 1 2 o o o 1 7 o o o 1 5 o o o 
data_RuBr3
_symmetry_space_group_name_H-M   Pmma
_cell_length_a   5.88
_cell_length_b   27.41
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   51
_chemical_formula_structural   RuBr3
_chemical_formula_sum   'Ru2 Br6'
_cell_volume   1031.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x+1/2, -y, z'
  4  'x+1/2, y, -z'
  5  'x+1/2, -y, -z'
  6  '-x+1/2, y, z'
  7  '-x, y, -z'
  8  '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  2  0.0  0.5  0.0  1.0
  Br  Br1  4  0.25  0.44  0.84  1.0
  Br  Br2  2  0.25  0.5  0.32  1.0
