data_[Cu4Hg4Se4Cl4]
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
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.1740]
_cell_length_b [13.0878]
_cell_length_c [4.2516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [CuHgSeCl]
_chemical_formula_sum '[Cu4 Hg4 Se4 Cl4]'
_cell_volume [399.1914]
_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
[
  Cu  Cu0  4  0.2487  0.5424  0.5000  1
  Hg  Hg1  4  0.1063  0.2633  0.0000  1
  Se  Se2  4  0.1678  0.6112  0.0000  1
  Cl  Cl3  4  0.1466  0.8807  0.5000  1
]