data_As2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   4.02
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   96.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2RuBr
_chemical_formula_sum   'As2 Ru1 Br1'
_cell_volume   103.5
_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
  As  As0  1  0.81  0.0  0.29  1.0
  As  As1  1  0.76  0.01  0.34  1.0
  Ru  Ru3  1  0.1  0.01  0.7  1.0
  Br  Br2  1  0.62  0.0  0.1  1.0

data_As2RuBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.7
_cell_length_b   4.02
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   96.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   As2RuBr
_chemical_formula_sum   'As2 Ru1 Br1'
_cell_volume   103.5
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  As  As0  1  0.76  0.0  0.34  1.0
  As  As1  1  0.81  0.0  0.29  1.0
  Ru  Ru2  1  0.1  0.0  0.7  1.0
  Br  Br3  1  0.62  0.0  0.1  1.0

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