data_[Cs2Ti2Cu2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.6239]
_cell_length_b [12.9702]
_cell_length_c [7.8577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsTiCuBr6]
_chemical_formula_sum '[Cs2 Ti2 Cu2 Br12]'
_cell_volume [672.2760]
_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  2  0.0000  0.0399  0.5000  1.0
  Ti  Ti1  2  0.0000  0.3367  0.0000  1.0
  Cu  Cu2  2  0.0000  0.6159  0.0000  1.0
  Br  Br3  4  0.1821  0.4794  0.8486  1.0
  Br  Br4  4  0.2178  0.2040  0.8473  1.0
  Br  Br5  4  0.2455  0.8204  0.7502  1.0
]