data_[Sr4Hg2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4004]
_cell_length_b [7.8377]
_cell_length_c [12.1092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2HgBr6]
_chemical_formula_sum '[Sr4 Hg2 Br12]'
_cell_volume [615.0019]
_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
[
  Sr  Sr0  4  0.1674  0.6076  0.2243  1.0
  Hg  Hg1  2  0.5000  0.0000  0.5000  1.0
  Br  Br2  4  0.1234  0.6858  0.9445  1.0
  Br  Br3  4  0.2346  0.1796  0.9149  1.0
  Br  Br4  4  0.4251  0.5557  0.7622  1.0
]