data_YHgW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHgW2
_chemical_formula_sum   'Y1 Hg1 W2'
_cell_volume   78.09
_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  Y3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.78  1.0
  W  W1  1  0.93  0.0  0.05  1.0
  W  W2  1  0.93  0.0  0.52  1.0

data_YHgW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHgW2
_chemical_formula_sum   'Y1 Hg1 W2'
_cell_volume   78.09
_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  Y0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.78  1.0
  W  W2  1  0.93  0.0  0.05  1.0
  W  W3  1  0.93  0.0  0.52  1.0

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