data_[Ca16Si16P32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2741]
_cell_length_b [10.1449]
_cell_length_c [13.4844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaSiP2]
_chemical_formula_sum '[Ca16 Si16 P32]'
_cell_volume [1380.5383]
_cell_formula_units_Z [16]
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  8  0.0120  0.1685  0.3888  1
  Ca  Ca1  8  0.2019  0.4583  0.1211  1
  Si  Si2  8  0.1027  0.1869  0.6555  1
  Si  Si3  8  0.1428  0.4371  0.8427  1
  P  P4  8  0.0228  0.3358  0.9451  1
  P  P5  8  0.1868  0.0416  0.5564  1
  P  P6  8  0.2413  0.1952  0.2445  1
  P  P7  4  0.0000  0.0568  0.7500  1
  P  P8  4  0.0000  0.4175  0.2500  1
]