data_Fe2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2AuBr
_chemical_formula_sum   'Fe2 Au1 Br1'
_cell_volume   71.04
_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  0.64  0.0  0.67  1.0
  Fe  Fe3  1  0.0  0.0  0.96  1.0
  Au  Au0  1  0.64  0.0  0.87  1.0
  Br  Br1  1  0.0  0.0  0.74  1.0

data_Fe2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2AuBr
_chemical_formula_sum   'Fe2 Au1 Br1'
_cell_volume   71.04
_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  0.0  0.96  1.0
  Fe  Fe1  1  0.64  0.0  0.67  1.0
  Au  Au2  1  0.64  0.0  0.87  1.0
  Br  Br3  1  0.0  0.0  0.74  1.0

Fe Fe Au Br