data_[Cs12Ca6Mg6Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5511]
_cell_length_b [7.5511]
_cell_length_c [37.7214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2CaMgCl6]
_chemical_formula_sum '[Cs12 Ca6 Mg6 Cl36]'
_cell_volume [1862.6869]
_cell_formula_units_Z [6]
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
[
  Cs  Cs0  6  0.0000  0.0000  0.1282  1
  Cs  Cs1  6  0.0000  0.0000  0.2888  1
  Ca  Ca2  6  0.0000  0.0000  0.4106  1
  Mg  Mg3  3  -0.0000  -0.0000  0.5000  1
  Mg  Mg4  3  0.0000  0.0000  0.0000  1
  Cl  Cl5  18  0.0164  0.5082  0.7054  1
  Cl  Cl6  18  0.0229  0.5114  0.1263  1
]