data_HgP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.68
_cell_length_b   11.68
_cell_length_c   11.68
_cell_angle_alpha   14.76
_cell_angle_beta   14.76
_cell_angle_gamma   14.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgP2Br
_chemical_formula_sum   'Hg1 P2 Br1'
_cell_volume   90.01
_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  0.0  0.0  0.32  1.0
  P  P2  1  0.0  0.0  0.55  1.0
  P  P3  1  0.0  0.0  0.1  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_HgP2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   3.0
_cell_length_c   11.68
_cell_angle_alpha   90.0
_cell_angle_beta   98.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgP2Br
_chemical_formula_sum   'Hg2 P4 Br2'
_cell_volume   180.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.68  1.0
  P  P1  2  0.0  0.0  0.45  1.0
  P  P2  2  0.0  0.0  0.9  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Hg P P Br
Hg P P Br 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 2 3 o o o 