data_FeRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.51
_cell_angle_alpha   100.72
_cell_angle_beta   100.72
_cell_angle_gamma   36.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRuBr2
_chemical_formula_sum   'Fe1 Ru1 Br2'
_cell_volume   70.9
_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  0.37  0.0  0.1  1.0
  Ru  Ru3  1  0.3  0.0  0.19  1.0
  Br  Br0  1  0.01  0.0  0.33  1.0
  Br  Br1  1  0.74  0.0  0.02  1.0

data_FeRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.51
_cell_length_c   5.18
_cell_angle_alpha   100.72
_cell_angle_beta   108.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRuBr2
_chemical_formula_sum   'Fe1 Ru1 Br2'
_cell_volume   70.9
_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  Fe0  1  0.0  0.1  0.37  1.0
  Ru  Ru1  1  0.0  0.19  0.3  1.0
  Br  Br2  1  0.0  0.02  0.74  1.0
  Br  Br3  1  0.0  0.33  0.01  1.0

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