data_[Th4Mn20P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mn  1.5500  1.4000  0.6483
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7512]
_cell_length_b [11.8141]
_cell_length_c [11.1747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThMn5P3]
_chemical_formula_sum '[Th4 Mn20 P12]'
_cell_volume [495.2321]
_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  0.0000  0.1657  0.2500  1
  Mn  Mn1  8  0.0000  0.1931  0.5613  1
  Mn  Mn2  8  0.0000  0.4490  0.1499  1
  Mn  Mn3  4  0.0000  0.0000  0.0000  1
  P  P4  8  0.0000  0.3804  0.5442  1
  P  P5  4  0.0000  0.1164  0.7500  1
]