data_HgBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   140.18
_cell_angle_beta   140.18
_cell_angle_gamma   57.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Se
_chemical_formula_sum   'Hg1 Bi2 Se1'
_cell_volume   111.8
_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  Hg2  1  0.0  0.21  0.85  1.0
  Bi  Bi0  1  0.21  0.0  0.85  1.0
  Bi  Bi1  1  0.0  0.0  0.7  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_HgBi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   6.5
_cell_angle_alpha   109.91
_cell_angle_beta   109.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Se
_chemical_formula_sum   'Hg1 Bi2 Se1'
_cell_volume   111.8
_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  Hg0  1  0.64  0.85  0.64  1.0
  Bi  Bi1  1  0.7  0.7  0.7  1.0
  Bi  Bi2  1  0.85  0.64  0.64  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Hg Bi Bi Se