data_[Ca2Fe6P6O26]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  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 [7.5335]
_cell_length_b [6.3615]
_cell_length_c [10.2747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaFe3P3O13]
_chemical_formula_sum '[Ca2 Fe6 P6 O26]'
_cell_volume [485.3226]
_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  0.3381  0.7500  0.8046  1
  Fe  Fe1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  2  0.2150  0.2500  0.5619  1
  Fe  Fe3  2  0.3528  0.7500  0.1991  1
  P  P4  2  0.2212  0.7500  0.4883  1
  P  P5  2  0.2581  0.2500  0.2358  1
  P  P6  2  0.3102  0.2500  0.8898  1
  O  O7  4  0.2034  0.0461  0.9069  1
  O  O8  4  0.2532  0.5598  0.5853  1
  O  O9  4  0.3772  0.0610  0.2120  1
  O  O10  2  0.0275  0.7500  0.4093  1
  O  O11  2  0.0818  0.2500  0.1289  1
  O  O12  2  0.1200  0.7500  0.0887  1
  O  O13  2  0.2035  0.2500  0.3725  1
  O  O14  2  0.3544  0.2500  0.7466  1
  O  O15  2  0.3555  0.7500  0.3923  1
  O  O16  2  0.4974  0.7500  0.0297  1
]