data_BaHgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   138.24
_cell_angle_beta   138.24
_cell_angle_gamma   60.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgSe
_chemical_formula_sum   'Ba1 Hg1 Se1'
_cell_volume   98.55
_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  0.0  0.0  0.16  1.0
  Hg  Hg1  1  0.0  0.0  0.46  1.0
  Se  Se2  1  0.0  0.0  0.88  1.0

data_BaHgSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   120.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHgSe
_chemical_formula_sum   'Ba2 Hg2 Se2'
_cell_volume   197.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.16  1.0
  Hg  Hg1  2  0.0  0.0  0.46  1.0
  Se  Se2  2  0.0  0.0  0.88  1.0

Ba Hg Se
Ba Hg Se 0 2 o o - 0 1 o o o 