data_[Ca8As8O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.7820]
_cell_length_b [7.7230]
_cell_length_c [16.1160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CaAsO5]
_chemical_formula_sum '[Ca8 As8 O40]'
_cell_volume [844.1157]
_cell_formula_units_Z [8]
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  8  0.1347  0.3142  0.9460  1
  As  As1  8  0.1576  0.0705  0.1151  1
  O  O2  8  0.0249  0.2110  0.4158  1
  O  O3  8  0.0484  0.1250  0.6382  1
  O  O4  8  0.0950  0.4827  0.3320  1
  O  O5  8  0.1949  0.4362  0.5275  1
  O  O6  8  0.1984  0.3604  0.6992  1
]