data_[Li2Ca4Au2]
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 [Imm2]
_cell_length_a [3.6842]
_cell_length_b [5.1292]
_cell_length_c [11.5369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiCa2Au]
_chemical_formula_sum '[Li2 Ca4 Au2]'
_cell_volume [218.0082]
_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  2  0.0000  0.5000  0.5619  1.0
  Ca  Ca1  2  0.0000  0.0000  0.7475  1.0
  Ca  Ca2  2  0.0000  0.5000  0.9556  1.0
  Au  Au3  2  0.0000  0.0000  0.2351  1.0
]