data_[Ti4In2Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1486]
_cell_length_b [10.1632]
_cell_length_c [7.2474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2InBr8]
_chemical_formula_sum '[Ti4 In2 Br16]'
_cell_volume [1025.9622]
_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  4  0.2089  0.0000  0.6590  1
  In  In1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.1261  0.1841  0.7608  1
  Br  Br3  4  0.1283  0.5000  0.1964  1
  Br  Br4  4  0.1967  0.0000  0.3258  1
]