data_[Li1Tm1Pa2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tm  1.2500  1.7500  1.0950
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [6.5307]
_cell_length_b [6.5307]
_cell_length_c [6.8716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LiTm(PaSe3)2]
_chemical_formula_sum '[Li1 Tm1 Pa2 Se6]'
_cell_volume [293.0699]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5429  1
  Tm  Tm1  1  0.5000  0.5000  0.5727  1
  Pa  Pa2  2  0.0000  0.5000  0.9939  1
  Se  Se3  4  0.2414  0.2414  0.7494  1
  Se  Se4  1  0.0000  0.0000  0.1744  1
  Se  Se5  1  0.5000  0.5000  0.1716  1
]