data_[Pr2Th4P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1548]
_cell_length_b [5.8749]
_cell_length_c [12.5133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [PrTh2P3]
_chemical_formula_sum '[Pr2 Th4 P6]'
_cell_volume [305.4342]
_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
[
  Pr  Pr0  2  0.0000  0.0000  0.5000  1
  Th  Th1  4  0.0000  0.0000  0.1654  1
  P  P2  4  0.0000  0.5000  0.1705  1
  P  P3  2  0.0000  0.5000  0.5000  1
]