data_[Li4Pa2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6687]
_cell_length_b [4.2337]
_cell_length_c [9.7711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2PaSe6]
_chemical_formula_sum '[Li4 Pa2 Se12]'
_cell_volume [472.4789]
_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  0.1696  0.0000  0.1576  1
  Pa  Pa1  2  0.0000  0.0000  0.5000  1
  Se  Se2  4  0.0238  0.0000  0.8030  1
  Se  Se3  4  0.1552  0.5000  0.5616  1
  Se  Se4  4  0.1745  0.5000  0.9556  1
]