data_[Li10Ca2Au12]
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 [Cmmm]
_cell_length_a [4.5515]
_cell_length_b [13.6547]
_cell_length_c [6.6552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li5CaAu6]
_chemical_formula_sum '[Li10 Ca2 Au12]'
_cell_volume [413.6197]
_cell_formula_units_Z [2]
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  0.0000  0.3277  0.0000  1
  Li  Li1  4  0.0000  0.3367  0.5000  1
  Li  Li2  2  0.0000  0.0000  0.5000  1
  Ca  Ca3  2  0.0000  0.0000  0.0000  1
  Au  Au4  8  0.0000  0.1750  0.2665  1
  Au  Au5  4  0.0000  0.5000  0.2779  1
]