data_[Ca1Tb6Th1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7311]
_cell_length_b [6.7657]
_cell_length_c [6.7987]
_cell_angle_alpha [117.3448]
_cell_angle_beta [101.1080]
_cell_angle_gamma [91.5570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTb6Th]
_chemical_formula_sum '[Ca1 Tb6 Th1]'
_cell_volume [267.4784]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1
  Tb  Tb1  2  0.2430  0.5745  0.4849  1
  Tb  Tb2  2  0.2557  0.5435  0.9945  1
  Tb  Tb3  2  0.2832  0.0940  0.5257  1
  Th  Th4  1  0.5000  0.0000  0.0000  1
]