data_[In8Se2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.0243]
_cell_length_b [4.1196]
_cell_length_c [12.5247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In4SeBr6]
_chemical_formula_sum '[In8 Se2 Br12]'
_cell_volume [760.1152]
_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
[
  In  In0  2  0.0036  0.5000  0.3880  1.0
  In  In1  2  0.2302  0.5000  0.0482  1.0
  In  In2  2  0.3328  0.0000  0.5961  1.0
  In  In3  2  0.4807  0.5000  0.0305  1.0
  Se  Se4  2  0.4449  0.5000  0.2052  1.0
  Br  Br5  2  0.0002  0.0000  0.8396  1.0
  Br  Br6  2  0.0281  0.0000  0.5617  1.0
  Br  Br7  2  0.1084  0.5000  0.1658  1.0
  Br  Br8  2  0.1849  0.5000  0.5304  1.0
  Br  Br9  2  0.3183  0.0000  0.2841  1.0
  Br  Br10  2  0.3492  0.0000  0.8841  1.0
]