data_Fe2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.87
_cell_angle_alpha   100.64
_cell_angle_beta   100.64
_cell_angle_gamma   38.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2RuBr
_chemical_formula_sum   'Fe2 Ru1 Br1'
_cell_volume   61.72
_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  Fe1  1  0.08  0.0  0.2  1.0
  Fe  Fe2  1  0.24  0.0  0.16  1.0
  Ru  Ru3  1  0.77  0.0  0.21  1.0
  Br  Br0  1  0.37  0.0  0.59  1.0

data_Fe2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.55
_cell_length_c   4.87
_cell_angle_alpha   100.64
_cell_angle_beta   90.0
_cell_angle_gamma   109.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2RuBr
_chemical_formula_sum   'Fe2 Ru1 Br1'
_cell_volume   61.72
_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  0.76  0.84  1.0
  Fe  Fe1  1  0.0  0.92  0.8  1.0
  Ru  Ru2  1  0.0  0.23  0.79  1.0
  Br  Br3  1  0.0  0.63  0.41  1.0

Fe Fe Ru Br