data_ZrHgPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   130.06
_cell_angle_beta   130.06
_cell_angle_gamma   73.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgPd2
_chemical_formula_sum   'Zr1 Hg1 Pd2'
_cell_volume   71.91
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.02  1.0
  Pd  Pd1  1  0.0  0.11  0.01  1.0
  Pd  Pd2  1  0.11  0.0  0.01  1.0

data_ZrHgPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   126.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrHgPd2
_chemical_formula_sum   'Zr2 Hg2 Pd4'
_cell_volume   143.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.48  0.5  0.98  1.0
  Pd  Pd2  4  0.05  0.06  0.11  1.0

Zr Hg Pd Pd
Zr Hg Pd Pd 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 