data_[Cu2Hg4Rh4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Rh  2.2800  1.3500  0.7450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5396]
_cell_length_b [11.1485]
_cell_length_c [7.4164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuHg2(RhSe3)2]
_chemical_formula_sum '[Cu2 Hg4 Rh4 Se12]'
_cell_volume [508.8100]
_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
[
  Cu  Cu0  2  0.0000  0.0000  0.5000  1
  Hg  Hg1  4  0.0000  0.1761  0.0000  1
  Rh  Rh2  4  0.0000  0.3310  0.5000  1
  Se  Se3  8  0.2495  0.3242  0.3073  1
  Se  Se4  4  0.2491  0.0000  0.3222  1
]