data_[Ca57Co6P42O168]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.4516]
_cell_length_b [10.4516]
_cell_length_c [37.4638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca19Co2(PO4)14]
_chemical_formula_sum '[Ca57 Co6 P42 O168]'
_cell_volume [3544.1459]
_cell_formula_units_Z [3]
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  9  0.0520  0.5393  0.4961  1
  Ca  Ca1  9  0.0601  0.5358  0.6016  1
  Ca  Ca2  9  0.0618  0.5234  0.1021  1
  Ca  Ca3  9  0.0753  0.5279  0.9930  1
  Ca  Ca4  9  0.1743  0.7969  0.2318  1
  Ca  Ca5  9  0.1777  0.3886  0.7347  1
  Ca  Ca6  3  0.0000  0.0000  0.6906  1
  Co  Co7  3  0.0000  0.0000  0.0036  1
  Co  Co8  3  0.0000  0.0000  0.5031  1
  P  P9  9  0.0181  0.5282  0.8036  1
  P  P10  9  0.0242  0.4928  0.3035  1
  P  P11  9  0.1513  0.8068  0.0335  1
  P  P12  9  0.1526  0.3446  0.5334  1
  P  P13  3  0.0000  0.0000  0.2674  1
  P  P14  3  0.0000  0.0000  0.7672  1
  O  O15  9  0.0001  0.1386  0.7511  1
  O  O16  9  0.0018  0.8586  0.2555  1
  O  O17  9  0.0142  0.7757  0.6229  1
  O  O18  9  0.0170  0.2464  0.1225  1
  O  O19  9  0.0183  0.2877  0.8799  1
  O  O20  9  0.0208  0.7312  0.3789  1
  O  O21  9  0.0572  0.6690  0.7808  1
  O  O22  9  0.0577  0.3867  0.2815  1
  O  O23  9  0.0633  0.5817  0.8421  1
  O  O24  9  0.0769  0.9020  0.0411  1
  O  O25  9  0.0772  0.1746  0.5405  1
  O  O26  9  0.0773  0.2488  0.6755  1
  O  O27  9  0.1178  0.6971  0.5531  1
  O  O28  9  0.1192  0.4216  0.0526  1
  O  O29  9  0.1781  0.0933  0.4663  1
  O  O30  9  0.1805  0.8026  0.9931  1
  O  O31  9  0.1817  0.3810  0.4933  1
  O  O32  9  0.1846  0.0883  0.9685  1
  O  O33  3  0.0000  0.0000  0.3093  1
  O  O34  3  0.0000  0.0000  0.8079  1
]