data_Hg2TePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   137.53
_cell_angle_beta   137.53
_cell_angle_gamma   61.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TePd
_chemical_formula_sum   'Hg2 Te1 Pd1'
_cell_volume   89.74
_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
  Hg  Hg0  1  0.0  0.12  0.51  1.0
  Hg  Hg1  1  0.12  0.0  0.51  1.0
  Te  Te3  1  0.0  0.0  0.02  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_Hg2TePd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   120.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2TePd
_chemical_formula_sum   'Hg4 Te2 Pd2'
_cell_volume   179.47
_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
  Hg  Hg0  4  0.05  0.44  0.61  1.0
  Te  Te1  2  0.48  0.5  0.98  1.0
  Pd  Pd2  2  0.0  0.0  0.0  1.0

Hg Hg Te Pd
Hg Hg Te Pd 0 1 o o o 2 3 o o o 