data_[Cs4Hg4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.6273]
_cell_length_b [7.5138]
_cell_length_c [7.5033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsHgSe]
_chemical_formula_sum '[Cs4 Hg4 Se4]'
_cell_volume [525.8766]
_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
[
  Cs  Cs0  4  0.1554  0.5340  0.2469  1.0
  Hg  Hg1  2  0.0000  0.0308  0.0000  1.0
  Hg  Hg2  2  0.0000  0.1951  0.5000  1.0
  Se  Se3  4  0.2420  0.0263  0.2152  1.0
]