data_Y2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42
_cell_length_b   9.42
_cell_length_c   9.42
_cell_angle_alpha   22.68
_cell_angle_beta   22.68
_cell_angle_gamma   22.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HgBr
_chemical_formula_sum   'Y2 Hg1 Br1'
_cell_volume   108.93
_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
  Y  Y2  1  0.0  0.0  0.64  1.0
  Y  Y3  1  0.0  0.0  0.87  1.0
  Hg  Hg1  1  0.0  0.0  0.76  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Y2HgBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.41
_cell_length_b   3.7
_cell_length_c   9.42
_cell_angle_alpha   90.0
_cell_angle_beta   103.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2HgBr
_chemical_formula_sum   'Y4 Hg2 Br2'
_cell_volume   217.85
_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+1/2, y+1/2, z'
  4  '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
  Y  Y0  2  0.0  0.0  0.13  1.0
  Y  Y1  2  0.0  0.0  0.36  1.0
  Hg  Hg2  2  0.0  0.0  0.24  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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