data_HgBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   138.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBSe2
_chemical_formula_sum   'Hg1 B1 Se2'
_cell_volume   113.08
_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
  Hg  Hg1  1  0.0  0.0  0.79  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.49  0.0  0.11  1.0
  Se  Se3  1  0.49  0.0  0.47  1.0

data_HgBSe2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.99
_cell_length_b   9.59
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   110.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   HgBSe2
_chemical_formula_sum   'Hg1 B1 Se2'
_cell_volume   113.08
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.0  0.21  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.53  0.5  1.0
  Se  Se3  1  0.0  0.89  0.5  1.0

Hg B Se Se
Hg B Se Se 0 1 o o + 1 2 - o o 1 2 o o o 2 3 o o o 3 3 + + o 