data_[Cr4S16Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3181]
_cell_length_b [11.1813]
_cell_length_c [6.0638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrS4Br]
_chemical_formula_sum '[Cr4 S16 Br4]'
_cell_volume [597.4931]
_cell_formula_units_Z [4]
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
[
  Cr  Cr0  4  0.0000  0.0001  0.2500  1.0
  S  S1  8  0.0414  0.1592  0.5219  1.0
  S  S2  8  0.1726  0.0926  0.0862  1.0
  Br  Br3  4  0.0000  0.4872  0.2500  1.0
]