data_[Ti2In2Cu2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.5402]
_cell_length_b [12.7734]
_cell_length_c [7.0083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiInCuBr6]
_chemical_formula_sum '[Ti2 In2 Cu2 Br12]'
_cell_volume [580.1692]
_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
[
  Ti  Ti0  2  0.0000  0.6592  0.0000  1
  In  In1  2  0.0000  0.9828  0.5000  1
  Cu  Cu2  2  0.0000  0.3797  0.0000  1
  Br  Br3  4  0.1639  0.5162  0.8144  1
  Br  Br4  4  0.1986  0.7984  0.8221  1
  Br  Br5  4  0.2137  0.1750  0.7309  1
]