data_[Li4Ni1As2Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2137]
_cell_length_b [4.2137]
_cell_length_c [6.1543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Li4NiAs2Au]
_chemical_formula_sum '[Li4 Ni1 As2 Au1]'
_cell_volume [109.2681]
_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
[
  Li  Li0  2  0.0000  0.5000  0.2620  1
  Li  Li1  1  0.0000  0.0000  0.0000  1
  Li  Li2  1  0.5000  0.5000  0.5000  1
  Ni  Ni3  1  0.0000  0.0000  0.5000  1
  As  As4  2  0.0000  0.5000  0.7189  1
  Au  Au5  1  0.5000  0.5000  0.0000  1
]