data_[Tm6Pa2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/m]
_cell_length_a [11.4537]
_cell_length_b [4.0254]
_cell_length_c [11.7294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm3PaSe6]
_chemical_formula_sum '[Tm6 Pa2 Se12]'
_cell_volume [513.0844]
_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
[
  Tm  Tm0  2  0.1575  0.2500  0.0809  1
  Tm  Tm1  2  0.3208  0.7500  0.5000  1
  Tm  Tm2  2  0.4309  0.2500  0.8355  1
  Pa  Pa3  2  0.0467  0.2500  0.6974  1
  Se  Se4  2  0.0835  0.7500  0.9024  1
  Se  Se5  2  0.1155  0.2500  0.4655  1
  Se  Se6  2  0.1942  0.7500  0.2517  1
  Se  Se7  2  0.2553  0.7500  0.7245  1
  Se  Se8  2  0.3951  0.2500  0.0645  1
  Se  Se9  2  0.4814  0.2500  0.6175  1
]