data_ReHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   5.2
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHg2As
_chemical_formula_sum   'Re1 Hg2 As1'
_cell_volume   77.41
_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  0.42  0.6  0.0  1.0
  Hg  Hg1  1  0.0  0.6  0.62  1.0
  Hg  Hg2  1  0.42  0.0  0.62  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ReHg2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.2
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHg2As
_chemical_formula_sum   'Re1 Hg2 As1'
_cell_volume   77.41
_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  Re0  1  0.42  0.6  0.0  1.0
  Hg  Hg1  1  0.0  0.6  0.62  1.0
  Hg  Hg2  1  0.42  0.0  0.62  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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