data_Hg2TeBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86
_cell_length_b   10.28
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   123.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TeBr3
_chemical_formula_sum   'Hg8 Te4 Br12'
_cell_volume   830.13
_cell_formula_units_Z   4
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  0.66  0.64  0.63  1.0
  Hg  Hg1  1  0.0  0.34  0.02  1.0
  Hg  Hg2  1  0.6  0.09  0.15  1.0
  Hg  Hg3  1  0.79  0.5  0.5  1.0
  Hg  Hg4  1  0.06  0.95  0.26  1.0
  Hg  Hg5  1  0.46  0.2  0.12  1.0
  Hg  Hg6  1  0.39  0.64  0.64  1.0
  Hg  Hg7  1  0.26  0.78  0.77  1.0
  Te  Te8  1  0.55  0.56  0.36  1.0
  Te  Te9  1  0.95  0.86  0.22  1.0
  Te  Te10  1  0.51  0.72  0.91  1.0
  Te  Te11  1  0.11  0.42  0.05  1.0
  Br  Br12  1  0.54  0.15  0.26  1.0
  Br  Br13  1  0.2  0.69  0.74  1.0
  Br  Br14  1  0.97  0.83  0.52  1.0
  Br  Br15  1  0.94  0.27  0.12  1.0
  Br  Br16  1  0.25  0.55  0.4  1.0
  Br  Br17  1  0.37  0.59  0.38  1.0
  Br  Br18  1  0.8  0.73  0.87  1.0
  Br  Br19  1  0.85  0.59  0.54  1.0
  Br  Br20  1  0.09  0.45  0.76  1.0
  Br  Br21  1  0.12  0.01  0.15  1.0
  Br  Br22  1  0.52  0.13  0.01  1.0
  Br  Br23  1  0.69  0.69  0.9  1.0

data_Hg2TeBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.86
_cell_length_b   10.28
_cell_length_c   10.33
_cell_angle_alpha   90.0
_cell_angle_beta   95.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hg2TeBr3
_chemical_formula_sum   'Hg8 Te4 Br12'
_cell_volume   830.13
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.06  0.55  0.48  1.0
  Hg  Hg1  2  0.1  0.86  0.87  1.0
  Hg  Hg2  2  0.36  0.0  1.0  1.0
  Hg  Hg3  2  0.41  0.7  0.38  1.0
  Te  Te4  2  0.2  0.92  0.72  1.0
  Te  Te5  2  0.33  0.78  0.41  1.0
  Br  Br6  2  0.06  0.81  0.12  1.0
  Br  Br7  2  0.08  0.95  0.9  1.0
  Br  Br8  2  0.12  0.51  0.62  1.0
  Br  Br9  2  0.4  0.95  0.74  1.0
  Br  Br10  2  0.42  0.37  0.51  1.0
  Br  Br11  2  0.46  0.09  0.24  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Te Te Te Te Br Br Br Br Br Br Br Br Br Br Br Br
Hg Hg Hg Hg Hg Hg Hg Hg Te Te Te Te Br Br Br Br Br Br Br Br Br Br Br Br 0 17 o o o 0 6 o o o 0 19 o o o 0 3 o o o 0 18 o o o 1 11 o o o 1 15 - o o 2 22 o o o 2 5 o o o 2 12 o o o 3 19 o o o 3 8 o o o 3 20 + o o 4 9 - o o 4 21 o + o 5 12 o o o 5 22 o o o 6 16 o o o 6 13 o o o 6 7 o o o 6 23 o o o 7 13 o o o 7 10 o o o 7 14 - o o 8 17 o o o 10 23 o o o 13 14 - o o 13 20 o o o 14 19 o o o 16 17 o o o 18 23 o o o 19 20 + o o 