data_[Ca2Tl4P2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.6319]
_cell_length_b [9.5406]
_cell_length_c [4.8247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CaTl2PO4]
_chemical_formula_sum '[Ca2 Tl4 P2 O8]'
_cell_volume [305.2686]
_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
[
  Ca  Ca0  2  0.0000  0.0914  0.5445  1
  Tl  Tl1  4  0.2463  0.6306  0.5310  1
  P  P2  2  0.0000  0.8617  0.9853  1
  O  O3  4  0.1963  0.7870  0.0861  1
  O  O4  2  0.0000  0.0192  0.0748  1
  O  O5  2  0.0000  0.8600  0.6615  1
]