data_Hg3(Te2P)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89
_cell_length_b   7.38
_cell_length_c   17.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3(Te2P)2
_chemical_formula_sum   'Hg12 Te16 P8'
_cell_volume   1127.8
_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  0.94  0.23  0.89  1.0
  Hg  Hg1  1  0.4  0.46  0.29  1.0
  Hg  Hg2  1  0.95  0.23  0.9  1.0
  Hg  Hg3  1  0.49  0.46  0.3  1.0
  Hg  Hg4  1  0.95  0.15  0.3  1.0
  Hg  Hg5  1  0.49  0.92  0.9  1.0
  Hg  Hg6  1  0.94  0.15  0.29  1.0
  Hg  Hg7  1  0.4  0.92  0.89  1.0
  Hg  Hg8  1  0.44  0.62  0.89  1.0
  Hg  Hg9  1  0.0  0.07  0.3  1.0
  Hg  Hg10  1  0.44  0.76  0.3  1.0
  Hg  Hg11  1  0.0  0.31  0.89  1.0
  Te  Te20  1  0.01  0.6  0.7  1.0
  Te  Te21  1  0.33  0.09  0.11  1.0
  Te  Te22  1  0.88  0.6  0.08  1.0
  Te  Te23  1  0.56  0.09  0.49  1.0
  Te  Te24  1  0.88  0.78  0.49  1.0
  Te  Te25  1  0.56  0.29  0.08  1.0
  Te  Te26  1  0.01  0.78  0.11  1.0
  Te  Te27  1  0.33  0.29  0.7  1.0
  Te  Te28  1  0.63  0.59  0.36  1.0
  Te  Te29  1  0.7  0.11  0.76  1.0
  Te  Te30  1  0.26  0.59  0.43  1.0
  Te  Te31  1  0.18  0.11  0.83  1.0
  Te  Te32  1  0.26  0.8  0.83  1.0
  Te  Te33  1  0.18  0.28  0.43  1.0
  Te  Te34  1  0.63  0.8  0.76  1.0
  Te  Te35  1  0.7  0.28  0.36  1.0
  P  P12  1  0.36  0.21  0.63  1.0
  P  P13  1  0.97  0.87  0.03  1.0
  P  P14  1  0.53  0.21  0.16  1.0
  P  P15  1  0.92  0.87  0.56  1.0
  P  P16  1  0.53  0.17  0.56  1.0
  P  P17  1  0.92  0.52  0.16  1.0
  P  P18  1  0.36  0.17  0.03  1.0
  P  P19  1  0.97  0.52  0.63  1.0

data_Hg3(Te2P)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.38
_cell_length_b   8.89
_cell_length_c   17.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3(Te2P)2
_chemical_formula_sum   'Hg12 Te16 P8'
_cell_volume   1127.8
_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  0.08  0.51  0.1  1.0
  Hg  Hg1  1  0.08  0.6  0.11  1.0
  Hg  Hg2  1  0.24  0.56  0.7  1.0
  Hg  Hg3  1  0.38  0.56  0.11  1.0
  Hg  Hg4  1  0.54  0.51  0.7  1.0
  Hg  Hg5  1  0.54  0.6  0.71  1.0
  Hg  Hg6  1  0.69  0.0  0.11  1.0
  Hg  Hg7  1  0.77  0.05  0.1  1.0
  Hg  Hg8  1  0.77  0.06  0.11  1.0
  Hg  Hg9  1  0.85  0.05  0.7  1.0
  Hg  Hg10  1  0.85  0.06  0.71  1.0
  Hg  Hg11  1  0.93  0.0  0.7  1.0
  Te  Te12  1  0.2  0.37  0.24  1.0
  Te  Te13  1  0.2  0.74  0.17  1.0
  Te  Te14  1  0.22  0.12  0.51  1.0
  Te  Te15  1  0.22  0.99  0.89  1.0
  Te  Te16  1  0.4  0.12  0.92  1.0
  Te  Te17  1  0.4  0.99  0.3  1.0
  Te  Te18  1  0.41  0.37  0.64  1.0
  Te  Te19  1  0.41  0.74  0.57  1.0
  Te  Te20  1  0.71  0.44  0.92  1.0
  Te  Te21  1  0.71  0.67  0.3  1.0
  Te  Te22  1  0.72  0.3  0.64  1.0
  Te  Te23  1  0.72  0.82  0.57  1.0
  Te  Te24  1  0.89  0.3  0.24  1.0
  Te  Te25  1  0.89  0.82  0.17  1.0
  Te  Te26  1  0.91  0.44  0.51  1.0
  Te  Te27  1  0.91  0.67  0.89  1.0
  P  P28  1  0.13  0.03  0.97  1.0
  P  P29  1  0.13  0.08  0.44  1.0
  P  P30  1  0.48  0.03  0.37  1.0
  P  P31  1  0.48  0.08  0.84  1.0
  P  P32  1  0.79  0.47  0.84  1.0
  P  P33  1  0.79  0.64  0.37  1.0
  P  P34  1  0.83  0.47  0.44  1.0
  P  P35  1  0.83  0.64  0.97  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te P P P P P P P P