data_[Li2Ca10S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9392]
_cell_length_b [12.0238]
_cell_length_c [6.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCa5S6]
_chemical_formula_sum '[Li2 Ca10 S12]'
_cell_volume [545.6332]
_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  0.0000  0.0000  1
  Ca  Ca1  4  0.0000  0.1653  0.5000  1
  Ca  Ca2  4  0.0000  0.3331  0.0000  1
  Ca  Ca3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2493  0.1661  0.2494  1
  S  S5  4  0.2494  0.0000  0.7514  1
]