data_[Ca2Mg4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8569]
_cell_length_b [4.5245]
_cell_length_c [12.4045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(MgI3)2]
_chemical_formula_sum '[Ca2 Mg4 I12]'
_cell_volume [829.8769]
_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  2  0.0000  0.0000  0.5000  1.0
  Mg  Mg1  4  0.2134  0.5000  0.2335  1.0
  I  I2  4  0.1032  0.0000  0.7307  1.0
  I  I3  4  0.1333  0.5000  0.4316  1.0
  I  I4  4  0.1523  0.0000  0.1188  1.0
]