data_ReHgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgP2
_chemical_formula_sum   'Re1 Hg1 P2'
_cell_volume   77.94
_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
  Re  Re3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.24  1.0
  P  P1  1  0.5  0.0  0.57  1.0
  P  P2  1  0.5  0.0  0.9  1.0

data_ReHgP2
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   2.9
_cell_length_b   5.13
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   ReHgP2
_chemical_formula_sum   'Re2 Hg2 P4'
_cell_volume   155.98
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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
  Re  Re0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.24  1.0
  P  P2  2  0.0  0.5  0.57  1.0
  P  P3  2  0.0  0.5  0.9  1.0

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