data_[Fe2Mo1Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.8535]
_cell_length_b [2.8535]
_cell_length_c [7.0034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Fe2MoAu]
_chemical_formula_sum '[Fe2 Mo1 Au1]'
_cell_volume [57.0255]
_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  0.0000  0.0000  0.0356  1
  Fe  Fe1  1  0.5000  0.5000  0.2337  1
  Mo  Mo2  1  0.0000  0.0000  0.4628  1
  Au  Au3  1  0.5000  0.5000  0.7679  1
]