data_RuSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   115.72
_cell_angle_beta   115.72
_cell_angle_gamma   97.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuSe2Br
_chemical_formula_sum   'Ru1 Se2 Br1'
_cell_volume   73.51
_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  Ru1  1  0.0  0.0  0.04  1.0
  Se  Se2  1  0.0  0.46  0.52  1.0
  Se  Se3  1  0.46  0.0  0.52  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_RuSe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.09
_cell_length_b   6.95
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   131.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   RuSe2Br
_chemical_formula_sum   'Ru2 Se4 Br2'
_cell_volume   147.01
_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+1/2, z'
  4  '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
  Ru  Ru0  2  0.0  0.0  0.96  1.0
  Se  Se1  4  0.27  0.27  0.48  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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