data_SrReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   4.27
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrReHg2
_chemical_formula_sum   'Sr1 Re1 Hg2'
_cell_volume   89.76
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.96  0.0  0.42  1.0
  Hg  Hg0  1  0.52  0.14  1.0  1.0
  Hg  Hg1  1  0.48  0.14  0.84  1.0

data_SrReHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.27
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrReHg2
_chemical_formula_sum   'Sr1 Re1 Hg2'
_cell_volume   89.76
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.96  0.0  0.42  1.0
  Hg  Hg2  1  0.48  0.14  0.84  1.0
  Hg  Hg3  1  0.52  0.14  1.0  1.0

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