data_[Mn1Hg2Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3562]
_cell_length_b [5.1532]
_cell_length_c [20.8525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [105.8072]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnHg2Se3]
_chemical_formula_sum '[Mn1 Hg2 Se3]'
_cell_volume [450.4005]
_cell_formula_units_Z [1]
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
[
  Mn  Mn0  1  0.9025  0.9754  0.5022  1
  Hg  Hg1  1  0.1040  0.5909  0.6587  1
  Hg  Hg2  1  0.4867  0.1873  0.3922  1
  Se  Se3  1  0.4249  0.0672  0.5687  1
  Se  Se4  1  0.7443  0.4407  0.5001  1
  Se  Se5  1  0.9098  0.8957  0.3781  1
]