data_[Ba2Ca2Sn2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [7.1698]
_cell_length_b [7.1698]
_cell_length_c [13.9263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [BaCaSnBr6]
_chemical_formula_sum '[Ba2 Ca2 Sn2 Br12]'
_cell_volume [715.8922]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.6672  1.0
  Ca  Ca1  2  0.0000  0.0000  0.3337  1.0
  Sn  Sn2  2  0.0000  0.0000  0.9992  1.0
  Br  Br3  4  0.1818  0.8182  0.1703  1.0
  Br  Br4  4  0.2009  0.7991  0.4857  1.0
  Br  Br5  4  0.2082  0.7918  0.8438  1.0
]