data_[Li4Ca4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7226]
_cell_length_b [4.2384]
_cell_length_c [7.3930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCaAu]
_chemical_formula_sum '[Li4 Ca4 Au4]'
_cell_volume [285.0565]
_cell_formula_units_Z [4]
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  4  0.1944  0.5000  0.0785  1.0
  Ca  Ca1  4  0.0687  0.0000  0.3232  1.0
  Au  Au2  4  0.1513  0.5000  0.6857  1.0
]