data_HgPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.61
_cell_length_c   27.78
_cell_angle_alpha   94.93
_cell_angle_beta   106.75
_cell_angle_gamma   118.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPS3
_chemical_formula_sum   'Hg2 P2 S6'
_cell_volume   933.06
_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  0.14  0.78  0.14  1.0
  Hg  Hg1  1  0.86  0.22  0.14  1.0
  P  P2  1  0.44  0.45  0.1  1.0
  P  P3  1  0.56  0.55  0.18  1.0
  S  S4  1  0.73  0.72  0.08  1.0
  S  S5  1  0.09  0.4  0.06  1.0
  S  S6  1  0.43  0.13  0.08  1.0
  S  S7  1  0.57  0.87  0.2  1.0
  S  S8  1  0.91  0.6  0.22  1.0
  S  S9  1  0.27  0.28  0.2  1.0

Hg Hg P P S S S S S S 0 4 - o o 0 7 o o o 1 6 o o o 1 9 + o o 2 5 o o o 2 6 o o o 2 4 o o o 2 3 o o o 3 9 o o o 3 7 o o o 3 8 o o o 
data_HgPS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.22
_cell_length_b   6.61
_cell_length_c   25.73
_cell_angle_alpha   86.38
_cell_angle_beta   87.03
_cell_angle_gamma   61.96
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgPS3
_chemical_formula_sum   'Hg2 P2 S6'
_cell_volume   933.06
_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  0.14  0.72  0.5  1.0
  P  P1  2  0.47  0.99  0.54  1.0
  S  S2  2  0.15  0.28  0.56  1.0
  S  S3  2  0.26  0.02  0.42  1.0
  S  S4  2  0.44  0.69  0.56  1.0
