data_[Ca12As4S2I6]
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
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4876]
_cell_length_b [12.9690]
_cell_length_c [7.8215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6As2SI3]
_chemical_formula_sum '[Ca12 As4 S2 I6]'
_cell_volume [719.9861]
_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  0.2313  0.1660  0.1962  1.0
  Ca  Ca1  4  0.2330  0.5000  0.1957  1.0
  As  As2  4  0.0000  0.3331  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1651  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]