data_SrHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   135.9
_cell_angle_beta   135.9
_cell_angle_gamma   64.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHgBr2
_chemical_formula_sum   'Sr1 Hg1 Br2'
_cell_volume   121.87
_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  0.37  1.0
  Hg  Hg2  1  0.38  0.0  0.69  1.0
  Br  Br0  1  0.0  0.38  0.69  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_SrHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   6.34
_cell_angle_alpha   112.05
_cell_angle_beta   112.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHgBr2
_chemical_formula_sum   'Sr1 Hg1 Br2'
_cell_volume   121.87
_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  0.37  0.37  0.37  1.0
  Hg  Hg1  1  0.69  0.31  0.31  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.31  0.69  0.31  1.0

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