data_HgPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.82
_cell_length_c   24.41
_cell_angle_alpha   87.59
_cell_angle_beta   85.09
_cell_angle_gamma   57.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPSe3
_chemical_formula_sum   'Hg2 P2 Se6'
_cell_volume   942.5
_cell_formula_units_Z   2
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  0.37  0.83  0.11  1.0
  Hg  Hg1  1  0.63  0.17  0.07  1.0
  P  P2  1  0.99  0.52  0.04  1.0
  P  P3  1  0.01  0.48  0.14  1.0
  Se  Se4  1  0.64  0.58  0.03  1.0
  Se  Se5  1  0.98  0.17  0.16  1.0
  Se  Se6  1  0.73  0.79  0.18  1.0
  Se  Se7  1  0.36  0.42  0.16  1.0
  Se  Se8  1  0.02  0.83  0.02  1.0
  Se  Se9  1  0.27  0.21  0.0  1.0

Hg Hg P P Se Se Se Se Se Se 0 7 o o o 0 5 - + o 0 4 o o o 0 6 o o o 1 9 o o o 1 7 o o o 1 8 + - o 1 4 o o o 2 4 o o o 2 9 + o o 2 3 + o o 2 8 + o o 3 5 - o o 3 6 - o o 3 7 o o o 
data_HgPSe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.54
_cell_length_b   6.71
_cell_length_c   24.41
_cell_angle_alpha   85.09
_cell_angle_beta   87.48
_cell_angle_gamma   61.94
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgPSe3
_chemical_formula_sum   'Hg2 P2 Se6'
_cell_volume   942.5
_cell_formula_units_Z   2
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  0.17  0.21  0.02  1.0
  P  P1  2  0.48  0.51  0.95  1.0
  Se  Se2  2  0.17  0.84  0.93  1.0
  Se  Se3  2  0.21  0.52  0.09  1.0
  Se  Se4  2  0.42  0.22  0.93  1.0

Hg Hg P P Se Se Se Se Se Se