data_[Sr1Sn2Hg1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9432]
_cell_length_b [7.3286]
_cell_length_c [8.9341]
_cell_angle_alpha [87.0708]
_cell_angle_beta [87.7411]
_cell_angle_gamma [89.9294]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrSn2HgBr8]
_chemical_formula_sum '[Sr1 Sn2 Hg1 Br8]'
_cell_volume [453.6554]
_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
[
  Sr  Sr0  1  0.0000  0.0000  0.5000  1.0
  Sn  Sn1  2  0.4954  0.4787  0.2418  1.0
  Hg  Hg2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.2001  0.1497  0.7787  1.0
  Br  Br4  2  0.2565  0.6499  0.9885  1.0
  Br  Br5  2  0.2572  0.6594  0.5177  1.0
  Br  Br6  2  0.2758  0.1557  0.2473  1.0
]