data_[Al6Tl6P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.4270]
_cell_length_b [7.5669]
_cell_length_c [19.7387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al3Tl3P2]
_chemical_formula_sum '[Al6 Tl6 P4]'
_cell_volume [1109.3035]
_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
[
  Al  Al0  4  0.4599  0.1954  0.4476  1
  Al  Al1  2  0.2618  0.5000  0.4561  1
  Tl  Tl2  2  0.1152  0.0000  0.3732  1
  Tl  Tl3  2  0.4435  0.5000  0.6117  1
  Tl  Tl4  2  0.4497  0.0000  0.6133  1
  P  P5  4  0.2111  0.2334  0.5250  1
]