data_[Cs4Ba2Ca2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.3747]
_cell_length_b [12.0802]
_cell_length_c [8.8167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs2BaCaBr6]
_chemical_formula_sum '[Cs4 Ba2 Ca2 Br12]'
_cell_volume [891.9693]
_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
[
  Cs  Cs0  4  0.0000  0.2790  0.2050  1.0
  Ba  Ba1  2  0.0000  0.5000  0.7218  1.0
  Ca  Ca2  2  0.0000  0.0000  0.7724  1.0
  Br  Br3  4  0.0000  0.2395  0.7785  1.0
  Br  Br4  4  0.2389  0.0000  0.0124  1.0
  Br  Br5  4  0.2459  0.5000  0.4475  1.0
]