data_LaTlP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlP
_chemical_formula_sum   'La2 Tl2 P2'
_cell_volume   158.84
_cell_formula_units_Z   2
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  0.0  0.04  0.66  1.0
  La  La1  1  0.63  0.52  0.97  1.0
  Tl  Tl4  1  0.0  0.04  0.97  1.0
  Tl  Tl5  1  0.63  0.52  0.66  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.31  1.0

data_LaTlP
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlP
_chemical_formula_sum   'La2 Tl2 P2'
_cell_volume   158.84
_cell_formula_units_Z   2
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  0.0  0.04  0.66  1.0
  La  La1  1  0.63  0.52  0.97  1.0
  Tl  Tl2  1  0.0  0.04  0.97  1.0
  Tl  Tl3  1  0.63  0.52  0.66  1.0
  P  P4  1  0.0  0.0  0.0  1.0
  P  P5  1  0.0  0.0  0.31  1.0

La La Tl Tl P P
La La Tl Tl P P 0 3 - - o 0 5 o o o 0 4 o o + 0 2 o o o 1 3 o o o 1 4 + + + 1 2 + + o 2 4 o o + 2 5 o o + 4 5 o o o 