data_[Li3Ta3Bi6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ta  1.5000  1.4500  0.8200
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.8084]
_cell_length_b [6.8084]
_cell_length_c [17.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiTa(BiS3)2]
_chemical_formula_sum '[Li3 Ta3 Bi6 S18]'
_cell_volume [714.4805]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8083  1.0
  Ta  Ta1  3  0.0000  0.0000  0.3176  1.0
  Bi  Bi2  3  0.0000  0.0000  0.0228  1.0
  Bi  Bi3  3  0.0000  0.0000  0.5186  1.0
  S  S4  9  0.0305  0.6335  0.0801  1.0
  S  S5  9  0.0671  0.3395  0.9177  1.0
]