data_[Th8Be2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.3136]
_cell_length_b [8.3552]
_cell_length_c [7.2934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Th4BeSe3]
_chemical_formula_sum '[Th8 Be2 Se6]'
_cell_volume [421.5382]
_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
[
  Th  Th0  4  0.2307  0.1155  0.0018  1
  Th  Th1  4  0.2374  0.3646  0.4873  1
  Be  Be2  2  0.0000  0.1278  0.2500  1
  Se  Se3  2  0.0000  0.3736  0.7500  1
  Se  Se4  2  0.5000  0.1279  0.7500  1
  Se  Se5  2  0.5000  0.3770  0.2500  1
]