data_BaY2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Hg
_chemical_formula_sum   'Ba1 Y2 Hg1'
_cell_volume   130.11
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.82  0.74  0.98  1.0
  Y  Y3  1  0.82  0.26  0.98  1.0
  Hg  Hg1  1  0.64  0.0  0.0  1.0

data_BaY2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   102.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Hg
_chemical_formula_sum   'Ba1 Y2 Hg1'
_cell_volume   130.11
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.98  0.82  0.26  1.0
  Y  Y2  1  0.98  0.82  0.74  1.0
  Hg  Hg3  1  0.0  0.64  0.0  1.0

Ba Y Y Hg
Ba Y Y Hg 0 1 - - - 0 2 - o - 1 3 o + + 2 3 o o + 