data_[Li4Mn4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7531]
_cell_length_b [3.4508]
_cell_length_c [8.9080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnAuS3]
_chemical_formula_sum '[Li4 Mn4 Au4 S12]'
_cell_volume [422.7620]
_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  0.1087  0.2500  0.9995  1
  Mn  Mn1  4  0.0330  0.7500  0.3426  1
  Au  Au2  4  0.2104  0.7500  0.7543  1
  S  S3  4  0.0425  0.7500  0.8060  1
  S  S4  4  0.0967  0.2500  0.4878  1
  S  S5  4  0.1652  0.7500  0.1881  1
]