data_[Hg4Se2F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3825]
_cell_length_b [5.6346]
_cell_length_c [8.7967]
_cell_angle_alpha [89.0483]
_cell_angle_beta [89.6158]
_cell_angle_gamma [86.4160]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hg2SeF]
_chemical_formula_sum '[Hg4 Se2 F2]'
_cell_volume [216.7634]
_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
[
  Hg  Hg0  1  0.0768  0.9654  0.4371  1
  Hg  Hg1  1  0.2753  0.8745  0.0000  1
  Hg  Hg2  1  0.7194  0.3319  0.3383  1
  Hg  Hg3  1  0.7556  0.3435  0.8729  1
  Se  Se4  1  0.2786  0.1496  0.7556  1
  Se  Se5  1  0.7888  0.6453  0.0944  1
  F  F6  1  0.3271  0.1807  0.1849  1
  F  F7  1  0.3863  0.6423  0.4529  1
]