data_[Li1Co3S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Co  1.8800  1.3500  0.7683
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3576]
_cell_length_b [3.3576]
_cell_length_c [15.2391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li(CoS2)3]
_chemical_formula_sum '[Li1 Co3 S6]'
_cell_volume [148.7820]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Co  Co1  2  0.0000  0.0000  0.3142  1.0
  Co  Co2  1  0.0000  0.0000  0.0000  1.0
  S  S3  2  0.3333  0.6667  0.2402  1.0
  S  S4  2  0.3333  0.6667  0.6091  1.0
  S  S5  2  0.3333  0.6667  0.9254  1.0
]