data_[Sc16Sn4Hg4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.6660]
_cell_length_b [14.8677]
_cell_length_c [6.6676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc4SnHgS]
_chemical_formula_sum '[Sc16 Sn4 Hg4 S4]'
_cell_volume [660.8051]
_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  8  0.2500  0.2500  0.0000  1
  Sc  Sc1  4  0.0000  0.0755  0.2500  1
  Sc  Sc2  4  0.0000  0.4163  0.2500  1
  Sn  Sn3  4  0.0000  0.3865  0.7500  1
  Hg  Hg4  4  0.0000  0.1182  0.7500  1
  S  S5  4  0.0000  0.2458  0.2500  1
]