data_[Ca16Si4P4]
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 [I4_1/amd]
_cell_length_a [6.9843]
_cell_length_b [6.9843]
_cell_length_c [14.0388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Ca4SiP]
_chemical_formula_sum '[Ca16 Si4 P4]'
_cell_volume [684.8266]
_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  16  0.2499  0.2500  0.1250  1.0
  Si  Si1  4  0.0000  0.0000  0.5000  1.0
  P  P2  4  0.0000  0.0000  0.0000  1.0
]