data_Na2YHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   149.39
_cell_angle_beta   134.52
_cell_angle_gamma   55.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2YHg
_chemical_formula_sum   'Na2 Y1 Hg1'
_cell_volume   114.53
_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
  Na  Na1  1  0.0  0.64  0.63  1.0
  Na  Na2  1  0.8  0.0  0.4  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.03  1.0

data_Na2YHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.27
_cell_length_c   6.82
_cell_angle_alpha   112.74
_cell_angle_beta   105.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2YHg
_chemical_formula_sum   'Na2 Y1 Hg1'
_cell_volume   114.53
_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
  Na  Na0  1  0.37  0.01  0.01  1.0
  Na  Na1  1  0.4  0.6  0.4  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.97  0.97  0.97  1.0

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