data_[Al2Hg4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.5040]
_cell_length_b [3.7457]
_cell_length_c [9.3319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlHg2Se]
_chemical_formula_sum '[Al2 Hg4 Se2]'
_cell_volume [214.3402]
_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
[
  Al  Al0  2  0.4323  0.0000  0.7302  1.0
  Hg  Hg1  2  0.1664  0.5000  0.2262  1.0
  Hg  Hg2  2  0.3701  0.5000  0.9542  1.0
  Se  Se3  2  0.0312  0.0000  0.5893  1.0
]