data_[Ca2Tl2P2O8]
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 [P2_1/m]
_cell_length_a [5.8034]
_cell_length_b [5.6231]
_cell_length_c [7.6906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTlPO4]
_chemical_formula_sum '[Ca2 Tl2 P2 O8]'
_cell_volume [241.7961]
_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  0.2276  0.7500  0.5610  1.0
  Tl  Tl1  2  0.2893  0.7500  0.1016  1.0
  P  P2  2  0.2444  0.2500  0.3506  1.0
  O  O3  4  0.0755  0.0282  0.3255  1.0
  O  O4  2  0.4004  0.2500  0.2149  1.0
  O  O5  2  0.4137  0.2500  0.5459  1.0
]