data_[Ca12As2P4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  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 [7.5193]
_cell_length_b [13.0235]
_cell_length_c [7.8976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6AsP2I3]
_chemical_formula_sum '[Ca12 As2 P4 I6]'
_cell_volume [733.4440]
_cell_formula_units_Z [2]
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  0.2327  0.1695  0.1898  1.0
  Ca  Ca1  4  0.2242  0.5000  0.1897  1.0
  As  As2  2  0.0000  0.0000  0.0000  1.0
  P  P3  4  0.0000  0.3333  0.0000  1.0
  I  I4  4  0.0000  0.1666  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]