data_HgSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   128.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgSe2Br
_chemical_formula_sum   'Hg1 Se2 Br1'
_cell_volume   123.18
_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  0.88  0.0  0.06  1.0
  Se  Se2  1  0.0  0.0  0.27  1.0
  Se  Se3  1  0.88  0.0  0.61  1.0
  Br  Br0  1  0.0  0.0  0.23  1.0

data_HgSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.3
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgSe2Br
_chemical_formula_sum   'Hg1 Se2 Br1'
_cell_volume   123.18
_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  0.0  0.88  0.06  1.0
  Se  Se1  1  0.0  0.0  0.27  1.0
  Se  Se2  1  0.0  0.88  0.61  1.0
  Br  Br3  1  0.0  0.0  0.23  1.0

Hg Se Se Br