data_KYHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   5.61
_cell_angle_alpha   98.5
_cell_angle_beta   98.5
_cell_angle_gamma   34.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYHg2
_chemical_formula_sum   'K1 Y1 Hg2'
_cell_volume   118.92
_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
  K  K2  1  0.56  0.0  0.16  1.0
  Y  Y3  1  0.55  0.0  0.92  1.0
  Hg  Hg0  1  0.75  0.0  0.37  1.0
  Hg  Hg1  1  0.43  0.0  0.86  1.0

data_KYHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.61
_cell_length_c   6.19
_cell_angle_alpha   98.5
_cell_angle_beta   107.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYHg2
_chemical_formula_sum   'K1 Y1 Hg2'
_cell_volume   118.92
_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
  K  K0  1  0.0  0.16  0.56  1.0
  Y  Y1  1  0.0  0.92  0.55  1.0
  Hg  Hg2  1  0.0  0.37  0.75  1.0
  Hg  Hg3  1  0.0  0.86  0.43  1.0

K Y Hg Hg