data_[Li6Ca4Ta2S12]
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
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6701]
_cell_length_b [11.7492]
_cell_length_c [6.4257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Ca2TaS6]
_chemical_formula_sum '[Li6 Ca4 Ta2 S12]'
_cell_volume [475.8451]
_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  4  0.0000  0.1403  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Ca  Ca2  4  0.0000  0.3302  0.0000  1.0
  Ta  Ta3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2257  0.1477  0.2458  1.0
  S  S5  4  0.2300  0.0000  0.7640  1.0
]