data_[Cs2Cu4Hg2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  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 [7.3582]
_cell_length_b [5.5647]
_cell_length_c [9.3655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsCu2HgSe2]
_chemical_formula_sum '[Cs2 Cu4 Hg2 Se4]'
_cell_volume [365.0275]
_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  0.3142  0.7500  0.6459  1.0
  Cu  Cu1  4  0.2035  0.5159  0.1903  1.0
  Hg  Hg2  2  0.1480  0.2500  0.9258  1.0
  Se  Se3  2  0.1714  0.2500  0.3673  1.0
  Se  Se4  2  0.3737  0.7500  0.0713  1.0
]