data_[Cs2Ti2Cu4Br16]
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/m]
_cell_length_a [10.7792]
_cell_length_b [7.3504]
_cell_length_c [10.4034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsTi(CuBr4)2]
_chemical_formula_sum '[Cs2 Ti2 Cu4 Br16]'
_cell_volume [817.8813]
_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  0.0000  0.5000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.1322  0.5000  0.7983  1.0
  Br  Br3  8  0.0189  0.2409  0.1758  1.0
  Br  Br4  4  0.1668  0.5000  0.5835  1.0
  Br  Br5  4  0.2350  0.0000  0.9999  1.0
]