data_LaTlP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   4.14
_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   'La3 Tl3 P3'
_cell_volume   232.16
_cell_formula_units_Z   3
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  0.87  0.0  0.0  1.0
  La  La1  1  0.57  0.22  0.0  1.0
  La  La2  1  0.59  0.76  0.0  1.0
  Tl  Tl6  1  0.04  0.0  0.07  1.0
  Tl  Tl7  1  0.98  0.77  0.07  1.0
  Tl  Tl8  1  0.01  0.21  0.07  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  P  P4  1  0.0  0.65  0.07  1.0
  P  P5  1  0.03  0.32  0.07  1.0

data_LaTlP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   8.05
_cell_length_c   8.05
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlP
_chemical_formula_sum   'La3 Tl3 P3'
_cell_volume   232.16
_cell_formula_units_Z   3
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  0.57  0.22  1.0
  La  La1  1  0.0  0.59  0.76  1.0
  La  La2  1  0.0  0.87  0.0  1.0
  Tl  Tl3  1  0.07  0.01  0.21  1.0
  Tl  Tl4  1  0.07  0.04  0.0  1.0
  Tl  Tl5  1  0.07  0.98  0.77  1.0
  P  P6  1  0.0  0.0  0.0  1.0
  P  P7  1  0.07  0.0  0.65  1.0
  P  P8  1  0.07  0.03  0.32  1.0

La La La Tl Tl Tl P P P
La La La Tl Tl Tl P P P 0 6 + o o 0 1 o o o 0 2 o - o 1 6 o o o 1 3 o o o 1 4 - - o 1 4 o o o 1 2 o o o 1 2 o - o 1 5 + o o 1 1 o o + 1 8 + o o 1 7 + o o 3 6 o o o 4 7 + o o 5 8 o o o 