data_[Li2Ca2Au2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.7814]
_cell_length_b [4.4899]
_cell_length_c [7.1958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiCaAuS2]
_chemical_formula_sum '[Li2 Ca2 Au2 S4]'
_cell_volume [211.8058]
_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  0.4883  0.7500  1
  Ca  Ca1  2  0.5000  0.1904  0.2500  1
  Au  Au2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.2823  0.3061  0.5292  1
]