data_[Ca8Nb4S18O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3c1]
_cell_length_a [9.1972]
_cell_length_b [9.1972]
_cell_length_c [23.4910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [158]
_chemical_formula_structural [Ca4Nb2(SO4)9]
_chemical_formula_sum '[Ca8 Nb4 S18 O72]'
_cell_volume [1720.8455]
_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  0.0000  0.1929  1
  Ca  Ca1  2  0.3333  0.6667  0.3570  1
  Ca  Ca2  2  0.3333  0.6667  0.6433  1
  Ca  Ca3  2  0.6667  0.3333  0.0237  1
  Nb  Nb4  2  0.0000  0.0000  0.4799  1
  Nb  Nb5  2  0.6667  0.3333  0.3148  1
  S  S6  6  0.0058  0.2846  0.5810  1
  S  S7  6  0.0297  0.3761  0.2536  1
  S  S8  6  0.3701  0.0524  0.9173  1
  O  O9  6  0.0201  0.1844  0.5272  1
  O  O10  6  0.0899  0.4790  0.2020  1
  O  O11  6  0.1146  0.4537  0.9049  1
  O  O12  6  0.1336  0.4537  0.3033  1
  O  O13  6  0.1631  0.4446  0.5810  1
  O  O14  6  0.1990  0.0167  0.6312  1
  O  O15  6  0.2005  0.0440  0.9247  1
  O  O16  6  0.2126  0.0095  0.2461  1
  O  O17  6  0.4409  0.1413  0.5709  1
  O  O18  6  0.4573  0.1699  0.8668  1
  O  O19  6  0.4714  0.1241  0.9678  1
  O  O20  6  0.5085  0.1461  0.2684  1
]