data_YMn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   3.14
_cell_angle_alpha   103.03
_cell_angle_beta   103.03
_cell_angle_gamma   115.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMn2Hg
_chemical_formula_sum   'Y1 Mn2 Hg1'
_cell_volume   80.23
_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
  Mn  Mn1  1  0.83  0.64  0.42  1.0
  Mn  Mn2  1  0.83  0.36  0.42  1.0
  Hg  Hg0  1  0.99  0.0  0.0  1.0

data_YMn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.46
_cell_length_c   5.58
_cell_angle_alpha   117.2
_cell_angle_beta   103.03
_cell_angle_gamma   96.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMn2Hg
_chemical_formula_sum   'Y1 Mn2 Hg1'
_cell_volume   80.23
_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
  Mn  Mn1  1  0.07  0.64  0.48  1.0
  Mn  Mn2  1  0.78  0.36  0.19  1.0
  Hg  Hg3  1  0.0  0.0  0.99  1.0

Y Mn Mn Hg
Y Mn Mn Hg 0 3 - o o 1 2 o o o 