data_BaHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   38.12
_cell_angle_beta   38.12
_cell_angle_gamma   38.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Se
_chemical_formula_sum   'Ba1 Hg2 Se1'
_cell_volume   128.86
_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  0.03  1.0
  Hg  Hg1  1  0.0  0.0  0.74  1.0
  Hg  Hg2  1  0.0  0.0  0.33  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaHg2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.17
_cell_length_b   4.72
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   112.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHg2Se
_chemical_formula_sum   'Ba2 Hg4 Se2'
_cell_volume   257.73
_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  0.97  1.0
  Hg  Hg1  2  -0.0  0.0  0.67  1.0
  Hg  Hg2  2  0.0  0.0  0.26  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Ba Hg Hg Se