data_Hg2BiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   8.54
_cell_angle_alpha   27.13
_cell_angle_beta   27.13
_cell_angle_gamma   27.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiSe
_chemical_formula_sum   'Hg2 Bi1 Se1'
_cell_volume   114.42
_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  0.57  1.0
  Hg  Hg2  1  0.0  0.0  0.17  1.0
  Bi  Bi0  1  0.0  0.0  0.69  1.0
  Se  Se3  1  0.0  0.0  0.26  1.0

data_Hg2BiSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.94
_cell_length_b   4.01
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   105.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2BiSe
_chemical_formula_sum   'Hg4 Bi2 Se2'
_cell_volume   228.85
_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
  Hg  Hg0  2  0.0  0.0  0.43  1.0
  Hg  Hg1  2  0.0  0.0  0.83  1.0
  Bi  Bi2  2  0.0  0.0  0.31  1.0
  Se  Se3  2  0.0  0.0  0.74  1.0

Hg Hg Bi Se
Hg Hg Bi Se 0 2 o o o 1 3 o o o 