data_FeRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.1
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRuBr2
_chemical_formula_sum   'Fe1 Ru1 Br2'
_cell_volume   71.73
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.51  0.0  0.89  1.0
  Br  Br0  1  0.51  0.05  0.0  1.0
  Br  Br1  1  0.0  0.05  0.89  1.0

data_FeRuBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.1
_cell_length_b   3.03
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   FeRuBr2
_chemical_formula_sum   'Fe1 Ru1 Br2'
_cell_volume   71.73
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.5  0.89  1.0
  Br  Br2  1  0.05  0.0  0.89  1.0
  Br  Br3  1  0.05  0.5  0.0  1.0

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