data_Sr2TlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.87
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   93.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TlNi
_chemical_formula_sum   'Sr2 Tl1 Ni1'
_cell_volume   120.09
_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  0.65  0.94  0.77  1.0
  Sr  Sr2  1  0.68  0.94  0.29  1.0
  Tl  Tl3  1  0.74  0.0  0.03  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Sr2TlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.87
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   93.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TlNi
_chemical_formula_sum   'Sr2 Tl1 Ni1'
_cell_volume   120.09
_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  0.65  0.94  0.77  1.0
  Sr  Sr1  1  0.68  0.94  0.29  1.0
  Tl  Tl2  1  0.74  0.0  0.03  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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