data_[Ca8As8O56]
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 [Pbca]
_cell_length_a [9.5645]
_cell_length_b [14.1967]
_cell_length_c [9.7605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaAsO7]
_chemical_formula_sum '[Ca8 As8 O56]'
_cell_volume [1325.3229]
_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  0.1929  0.6302  0.1240  1
  As  As1  8  0.1278  0.1324  0.5561  1
  O  O2  8  0.0048  0.5810  0.6203  1
  O  O3  8  0.0447  0.6523  0.9499  1
  O  O4  8  0.0605  0.1239  0.2668  1
  O  O5  8  0.1174  0.0878  0.9193  1
  O  O6  8  0.1718  0.1251  0.3497  1
  O  O7  8  0.1848  0.0267  0.6085  1
  O  O8  8  0.2291  0.2232  0.6008  1
]