data_LaTlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   4.3
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   108.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlNi2
_chemical_formula_sum   'La1 Tl1 Ni2'
_cell_volume   80.81
_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
  La  La0  1  0.57  0.0  0.01  1.0
  Tl  Tl3  1  0.39  0.15  0.07  1.0
  Ni  Ni1  1  0.18  0.15  0.07  1.0
  Ni  Ni2  1  0.99  0.0  0.22  1.0

data_LaTlNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.3
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   108.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlNi2
_chemical_formula_sum   'La1 Tl1 Ni2'
_cell_volume   80.81
_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
  La  La0  1  0.57  0.0  0.01  1.0
  Tl  Tl1  1  0.39  0.15  0.07  1.0
  Ni  Ni2  1  0.18  0.15  0.07  1.0
  Ni  Ni3  1  0.99  0.0  0.22  1.0

La Tl Ni Ni
La Tl Ni Ni 0 1 o o o 0 3 o o o 1 2 o o o 2 3 - o o 