data_[Ca18P3Cl24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.1691]
_cell_length_b [7.1691]
_cell_length_c [28.8388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca6PCl8]
_chemical_formula_sum '[Ca18 P3 Cl24]'
_cell_volume [1283.6077]
_cell_formula_units_Z [3]
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  18  0.0003  0.6899  0.0594  1
  P  P1  3  0.0000  0.0000  0.0000  1
  Cl  Cl2  18  0.0006  0.6486  0.8937  1
  Cl  Cl3  6  0.0000  0.0000  0.3334  1
]