data_[Sc4Hg4Br12]
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 [C2/m]
_cell_length_a [21.3916]
_cell_length_b [3.7551]
_cell_length_c [10.5908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScHgBr3]
_chemical_formula_sum '[Sc4 Hg4 Br12]'
_cell_volume [805.1502]
_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
[
  Sc  Sc0  4  0.0783  0.5000  0.3172  1.0
  Hg  Hg1  4  0.2138  0.5000  0.8545  1.0
  Br  Br2  4  0.0152  0.0000  0.7240  1.0
  Br  Br3  4  0.1085  0.5000  0.1165  1.0
  Br  Br4  4  0.1554  0.0000  0.4692  1.0
]