data_[Sc2Hg2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0274]
_cell_length_b [7.5737]
_cell_length_c [7.3779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScHgBr3]
_chemical_formula_sum '[Sc2 Hg2 Br6]'
_cell_volume [381.0607]
_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
[
  Sc  Sc0  2  0.4679  0.7500  0.0425  1
  Hg  Hg1  2  0.2901  0.2500  0.2760  1
  Br  Br2  4  0.2698  0.5004  0.8187  1
  Br  Br3  2  0.2833  0.7500  0.2865  1
]