data_[Ca6Th24P36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.3567]
_cell_length_b [11.3567]
_cell_length_c [14.0269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca(Th2P3)2]
_chemical_formula_sum '[Ca6 Th24 P36]'
_cell_volume [1566.7448]
_cell_formula_units_Z [6]
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  6  0.0000  -0.0000  0.0000  1
  Th  Th1  18  0.0000  0.3821  0.7500  1
  Th  Th2  6  0.0000  0.0000  0.2500  1
  P  P3  36  0.0294  0.2076  0.8859  1
]