data_SrHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.64
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg2Br
_chemical_formula_sum   'Sr1 Hg2 Br1'
_cell_volume   121.19
_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  0.21  0.32  0.0  1.0
  Hg  Hg1  1  0.0  0.32  0.96  1.0
  Hg  Hg2  1  0.21  0.0  0.96  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SrHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.64
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg2Br
_chemical_formula_sum   'Sr1 Hg2 Br1'
_cell_volume   121.19
_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  0.21  0.32  0.0  1.0
  Hg  Hg1  1  0.0  0.32  0.96  1.0
  Hg  Hg2  1  0.21  0.0  0.96  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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