data_[Li6Ta2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.3643]
_cell_length_b [7.2799]
_cell_length_c [6.7934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3TaSe4]
_chemical_formula_sum '[Li6 Ta2 Se8]'
_cell_volume [413.6528]
_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  0.2465  0.6733  0.0010  1.0
  Li  Li1  2  0.0000  0.8466  0.5083  1.0
  Ta  Ta2  2  0.0000  0.1743  0.0028  1.0
  Se  Se3  4  0.2382  0.3306  0.1171  1.0
  Se  Se4  2  0.0000  0.1771  0.6477  1.0
  Se  Se5  2  0.0000  0.8607  0.1202  1.0
]