data_[Th4Pa4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  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 [13.3096]
_cell_length_b [3.5598]
_cell_length_c [8.3947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThPaSe]
_chemical_formula_sum '[Th4 Pa4 Se4]'
_cell_volume [343.8759]
_cell_formula_units_Z [4]
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  0.1119  0.5000  0.3513  1
  Pa  Pa1  4  0.1323  0.0000  0.7316  1
  Se  Se2  4  0.1274  0.5000  0.0028  1
]