data_[Tl6In6P6]
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 [Cm]
_cell_length_a [7.0375]
_cell_length_b [11.3846]
_cell_length_c [18.4497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlInP]
_chemical_formula_sum '[Tl6 In6 P6]'
_cell_volume [1478.1792]
_cell_formula_units_Z [6]
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  4  0.1840  0.1913  0.4094  1
  Tl  Tl1  2  0.3105  0.5000  0.4108  1
  In  In2  4  0.0187  0.3683  0.5658  1
  In  In3  2  0.1230  0.0000  0.5964  1
  P  P4  4  0.3860  0.3393  0.5472  1
  P  P5  2  0.4236  0.0000  0.4479  1
]