data_[Cs2Sc2Hg2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2737]
_cell_length_b [4.1666]
_cell_length_c [10.6014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsScHgSe3]
_chemical_formula_sum '[Cs2 Sc2 Hg2 Se6]'
_cell_volume [378.5846]
_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
[
  Cs  Cs0  2  0.2296  0.2500  0.2540  1.0
  Sc  Sc1  2  0.3351  0.7500  0.8719  1.0
  Hg  Hg2  2  0.0824  0.2500  0.6173  1.0
  Se  Se3  2  0.1320  0.2500  0.8772  1.0
  Se  Se4  2  0.2424  0.7500  0.5662  1.0
  Se  Se5  2  0.4767  0.7500  0.1404  1.0
]