data_[Be5Ni1Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9158]
_cell_length_b [2.9158]
_cell_length_c [14.4511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Be5NiAu4]
_chemical_formula_sum '[Be5 Ni1 Au4]'
_cell_volume [122.8654]
_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
[
  Be  Be0  2  0.5000  0.5000  0.0782  1
  Be  Be1  2  0.5000  0.5000  0.2925  1
  Be  Be2  1  0.5000  0.5000  0.5000  1
  Ni  Ni3  1  0.0000  0.0000  0.0000  1
  Au  Au4  2  0.0000  0.0000  0.1866  1
  Au  Au5  2  0.0000  0.0000  0.3942  1
]