[CIF]
data_CaSiP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00704420
_cell_length_b   7.66887447
_cell_length_c   8.14326672
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiP3
_chemical_formula_sum   'Ca4 Si4 P12'
_cell_volume   375.13804962
_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  1  3.32663001  5.75165585  0.27557466  1
  Ca  Ca1  1  5.68393629  1.91721862  4.34720802  1
  Ca  Ca2  1  2.68041419  1.91721862  7.86769206  1
  Ca  Ca3  1  0.32310791  5.75165585  3.79605870  1
  P  P4  1  1.78871869  6.87129113  6.12999443  1
  P  P5  1  1.21480341  0.79758334  2.05836107  1
  P  P6  1  4.21832551  3.03685389  2.01327229  1
  P  P7  1  4.79224079  4.63202058  6.08490565  1
  P  P8  1  4.21832551  0.79758334  2.01327229  1
  P  P9  1  4.79224079  6.87129113  6.08490565  1
  P  P10  1  1.78871869  4.63202058  6.12999443  1
  P  P11  1  1.21480341  3.03685389  2.05836107  1
  P  P12  1  0.44474996  5.75165585  1.03987342  1
  P  P13  1  2.55877214  1.91721862  5.11150678  1
  P  P14  1  5.56229424  1.91721862  7.10339330  1
  P  P15  1  3.44827206  5.75165585  3.03175994  1
  Si  Si16  1  0.00000000  0.00000000  0.00000000  1
  Si  Si17  1  3.00352210  0.00000000  4.07163336  1
  Si  Si18  1  0.00000000  3.83443724  0.00000000  1
  Si  Si19  1  3.00352210  3.83443724  4.07163336  1
[/CIF]
