data_[Ba1Hg1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.5340]
_cell_length_b [4.5491]
_cell_length_c [7.1547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaHgSe2]
_chemical_formula_sum '[Ba1 Hg1 Se2]'
_cell_volume [145.2926]
_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
[
  Ba  Ba0  1  0.5244  0.0000  0.5667  1.0
  Hg  Hg1  1  0.9905  0.5000  0.0364  1.0
  Se  Se2  1  0.0525  0.5000  0.6788  1.0
  Se  Se3  1  0.9326  0.0000  0.2181  1.0
]