data_[Zr3S1Br7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.6119]
_cell_length_b [7.6119]
_cell_length_c [7.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr3SBr7]
_chemical_formula_sum '[Zr3 S1 Br7]'
_cell_volume [351.2628]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  3  0.0413  0.5207  0.2246  1.0
  S  S1  1  0.3333  0.6667  0.4576  1.0
  Br  Br2  3  0.1657  0.3313  0.9827  1.0
  Br  Br3  3  0.3379  0.1690  0.4340  1.0
  Br  Br4  1  0.6667  0.3333  0.0035  1.0
]