data_[In4S2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5127]
_cell_length_b [6.4419]
_cell_length_c [9.0001]
_cell_angle_alpha [95.3728]
_cell_angle_beta [106.5866]
_cell_angle_gamma [114.5015]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In2SBr]
_chemical_formula_sum '[In4 S2 Br2]'
_cell_volume [270.3695]
_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  1  0.5154  0.2209  0.0496  1.0
  In  In1  1  0.5680  0.6337  0.7950  1.0
  In  In2  1  0.7804  0.9456  0.4415  1.0
  In  In3  1  0.9911  0.4890  0.9669  1.0
  S  S4  1  0.1178  0.2206  0.8138  1.0
  S  S5  1  0.4912  0.8206  0.0572  1.0
  Br  Br6  1  0.2499  0.7525  0.5611  1.0
  Br  Br7  1  0.3981  0.3130  0.3050  1.0
]