data_[Tl6Te2P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.2190]
_cell_length_b [19.0728]
_cell_length_c [14.7454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Tl3TeP]
_chemical_formula_sum '[Tl6 Te2 P2]'
_cell_volume [1186.5280]
_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
[
  Tl  Tl0  2  0.0000  0.3932  0.0009  1
  Tl  Tl1  2  0.0000  0.3934  0.5040  1
  Tl  Tl2  2  0.0000  0.4980  0.2941  1
  Te  Te3  2  0.5000  0.4989  0.1103  1
  P  P4  2  0.5000  0.4994  0.4331  1
]