data_[Tl4In3P1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8813]
_cell_length_b [6.0797]
_cell_length_c [20.2210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [102.2345]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl4In3P]
_chemical_formula_sum '[Tl4 In3 P1]'
_cell_volume [706.6188]
_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
[
  Tl  Tl0  1  0.2595  0.1558  0.6024  1
  Tl  Tl1  1  0.4201  0.8199  0.4208  1
  Tl  Tl2  1  0.5149  0.7030  0.6234  1
  Tl  Tl3  1  0.7253  0.3604  0.3652  1
  In  In4  1  0.0342  0.6426  0.5303  1
  In  In5  1  0.1924  0.2646  0.4313  1
  In  In6  1  0.7728  0.0909  0.5252  1
  P  P7  1  0.5894  0.4591  0.5014  1
]