data_[In2Hg1Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3846]
_cell_length_b [4.2728]
_cell_length_c [5.4123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [In2HgSe]
_chemical_formula_sum '[In2 Hg1 Se1]'
_cell_volume [117.7995]
_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
[
  In  In0  1  0.0103  0.0000  0.0096  1.0
  In  In1  1  0.2762  0.5000  0.7211  1.0
  Hg  Hg2  1  0.7380  0.5000  0.2622  1.0
  Se  Se3  1  0.4755  0.0000  0.5070  1.0
]