data_NaTlPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   127.63
_cell_angle_beta   127.63
_cell_angle_gamma   77.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlPd2
_chemical_formula_sum   'Na1 Tl1 Pd2'
_cell_volume   73.84
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.87  1.0
  Pd  Pd1  1  0.0  0.18  0.93  1.0
  Pd  Pd2  1  0.18  0.0  0.93  1.0

data_NaTlPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   128.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTlPd2
_chemical_formula_sum   'Na2 Tl2 Pd4'
_cell_volume   147.67
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.87  1.0
  Pd  Pd2  4  0.41  0.41  0.75  1.0

Na Tl Pd Pd
Na Tl Pd Pd 0 1 o o - 1 2 o o o 1 3 o o o 