data_BaHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.73
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgSe2
_chemical_formula_sum   'Ba1 Hg1 Se2'
_cell_volume   135.69
_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  0.43  0.0  0.53  1.0
  Hg  Hg1  1  0.79  0.36  0.1  1.0
  Se  Se2  1  0.1  0.0  0.11  1.0
  Se  Se3  1  0.57  0.36  0.2  1.0

data_BaHgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.73
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgSe2
_chemical_formula_sum   'Ba1 Hg1 Se2'
_cell_volume   135.69
_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  0.43  0.0  0.53  1.0
  Hg  Hg1  1  0.79  0.36  0.1  1.0
  Se  Se2  1  0.1  0.0  0.11  1.0
  Se  Se3  1  0.57  0.36  0.2  1.0

Ba Hg Se Se