data_[Er16Hg4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0346]
_cell_length_b [13.0219]
_cell_length_c [13.8472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er4HgSe2]
_chemical_formula_sum '[Er16 Hg4 Se8]'
_cell_volume [727.5024]
_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
[
  Er  Er0  8  0.0000  0.2262  0.6248  1
  Er  Er1  4  0.0000  0.0640  0.2500  1
  Er  Er2  4  0.0000  0.5000  0.0000  1
  Hg  Hg3  4  0.0000  0.3912  0.2500  1
  Se  Se4  8  0.0000  0.1375  0.0589  1
]