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 [Imm2]
_cell_length_a [4.4949]
_cell_length_b [10.2203]
_cell_length_c [10.9792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CsHgSe]
_chemical_formula_sum '[Cs4 Hg4 Se4]'
_cell_volume [504.3721]
_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  0.0000  0.2743  0.1025  1.0
  Hg  Hg1  2  0.0000  0.0000  0.3668  1.0
  Hg  Hg2  2  0.0000  0.5000  0.4233  1.0
  Se  Se3  2  0.0000  0.0000  0.7850  1.0
  Se  Se4  2  0.0000  0.5000  0.6595  1.0
]