data_[Li10Pa2Se10]
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 [12.7872]
_cell_length_b [5.5556]
_cell_length_c [7.7813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5PaSe5]
_chemical_formula_sum '[Li10 Pa2 Se10]'
_cell_volume [519.7266]
_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  0.1917  0.5000  0.8678  1
  Li  Li1  4  0.1919  0.5000  0.3195  1
  Li  Li2  2  0.0000  0.0000  0.5000  1
  Pa  Pa3  2  0.0000  0.0000  0.0000  1
  Se  Se4  4  0.1511  0.0000  0.8170  1
  Se  Se5  4  0.1698  0.0000  0.3311  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]