data_[Cs12Mg6Ti6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7661]
_cell_length_b [7.7661]
_cell_length_c [38.3691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2MgTiBr6]
_chemical_formula_sum '[Cs12 Mg6 Ti6 Br36]'
_cell_volume [2004.1128]
_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  0.1239  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2920  1.0
  Mg  Mg2  3  -0.0000  -0.0000  0.5000  1.0
  Mg  Mg3  3  0.0000  0.0000  0.0000  1.0
  Ti  Ti4  6  0.0000  0.0000  0.4139  1.0
  Br  Br5  18  0.0028  0.5014  0.7074  1.0
  Br  Br6  18  0.0172  0.5086  0.1236  1.0
]