data_[La12Tl6P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.5544]
_cell_length_b [5.4449]
_cell_length_c [12.2976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La6Tl3P]
_chemical_formula_sum '[La12 Tl6 P2]'
_cell_volume [610.8245]
_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  2  0.0935  0.7500  0.8658  1
  La  La1  2  0.1198  0.2500  0.6528  1
  La  La2  2  0.1278  0.7500  0.1381  1
  La  La3  2  0.2311  0.7500  0.5049  1
  La  La4  2  0.3115  0.2500  0.3336  1
  La  La5  2  0.4838  0.7500  0.0941  1
  Tl  Tl6  2  0.2368  0.2500  0.0303  1
  Tl  Tl7  2  0.3917  0.7500  0.7760  1
  Tl  Tl8  2  0.4770  0.2500  0.6184  1
  P  P9  2  0.0337  0.2500  0.3970  1
]