data_[Sr1Re1Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Re  1.9000  1.3500  0.7125
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9794]
_cell_length_b [2.9794]
_cell_length_c [9.0205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [SrReAu2]
_chemical_formula_sum '[Sr1 Re1 Au2]'
_cell_volume [80.0721]
_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
[
  Sr  Sr0  1  0.5000  0.5000  0.7472  1
  Re  Re1  1  0.0000  0.0000  0.4672  1
  Au  Au2  1  0.0000  0.0000  0.0232  1
  Au  Au3  1  0.5000  0.5000  0.2625  1
]