data_[Li4Ho4Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ho  1.2300  1.7500  1.0410
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8791]
_cell_length_b [3.9275]
_cell_length_c [8.3372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiHoPbS3]
_chemical_formula_sum '[Li4 Ho4 Pb4 S12]'
_cell_volume [536.0100]
_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  0.0047  0.5000  0.1982  1
  Ho  Ho1  4  0.1651  0.0000  0.0871  1
  Pb  Pb2  4  0.1332  0.0000  0.5646  1
  S  S3  4  0.1677  0.5000  0.8597  1
  S  S4  4  0.1716  0.5000  0.3117  1
  S  S5  2  0.0000  0.0000  0.0000  1
  S  S6  2  0.0000  0.5000  0.5000  1
]