data_[Ca8U4P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  U  1.3800  1.7500  0.9913
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0626]
_cell_length_b [12.2281]
_cell_length_c [7.0213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2UP3]
_chemical_formula_sum '[Ca8 U4 P12]'
_cell_volume [571.1014]
_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
[
  Ca  Ca0  4  0.0000  0.1624  0.5000  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  U  U3  4  0.0000  0.3328  0.0000  1
  P  P4  8  0.2472  0.3231  0.7736  1
  P  P5  4  0.2237  0.5000  0.2288  1
]