data_[Ca12P4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4782]
_cell_length_b [7.3590]
_cell_length_c [7.7714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3PI]
_chemical_formula_sum '[Ca12 P4 I4]'
_cell_volume [697.2406]
_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  8  0.1755  0.2516  0.7330  1
  Ca  Ca1  4  0.0594  0.0000  0.2514  1
  P  P2  4  0.1693  0.0000  0.0111  1
  I  I3  4  0.0385  0.5000  0.2879  1
]