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/m]
_cell_length_a [12.1290]
_cell_length_b [4.6085]
_cell_length_c [8.9365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsHgSe]
_chemical_formula_sum '[Cs4 Hg4 Se4]'
_cell_volume [417.2777]
_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  0.0615  0.5000  0.8443  1.0
  Hg  Hg1  4  0.1343  0.0000  0.5530  1.0
  Se  Se2  4  0.2032  0.0000  0.2767  1.0
]