data_SrTl2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   38.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl2Pd
_chemical_formula_sum   'Sr1 Tl2 Pd1'
_cell_volume   115.77
_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
  Sr  Sr1  1  0.0  0.0  0.58  1.0
  Tl  Tl2  1  0.07  0.0  0.79  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.07  0.0  0.0  1.0

data_SrTl2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.42
_cell_length_c   6.72
_cell_angle_alpha   109.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl2Pd
_chemical_formula_sum   'Sr1 Tl2 Pd1'
_cell_volume   115.77
_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
  Sr  Sr0  1  0.0  0.58  0.58  1.0
  Tl  Tl1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.93  0.79  0.79  1.0
  Pd  Pd3  1  0.93  0.0  0.0  1.0

Sr Tl Tl Pd
Sr Tl Tl Pd 0 1 o o o 1 2 o o + 1 3 o o + 2 3 o o o 