data_[Lu4Hg4Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5407]
_cell_length_b [7.0505]
_cell_length_c [6.6086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LuHgSeO]
_chemical_formula_sum '[Lu4 Hg4 Se4 O4]'
_cell_volume [351.0657]
_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
[
  Lu  Lu0  4  0.0361  0.6382  0.3064  1
  Hg  Hg1  4  0.4838  0.6892  0.4934  1
  Se  Se2  4  0.2563  0.5259  0.9631  1
  O  O3  4  0.0571  0.1523  0.8992  1
]