data_[Ca2As2O6]
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 [P1]
_cell_length_a [5.3536]
_cell_length_b [5.6222]
_cell_length_c [6.2303]
_cell_angle_alpha [96.8567]
_cell_angle_beta [109.8737]
_cell_angle_gamma [116.0635]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaAsO3]
_chemical_formula_sum '[Ca2 As2 O6]'
_cell_volume [150.1939]
_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  1  0.3871  0.1802  0.6091  1.0
  Ca  Ca1  1  0.3983  0.7076  0.1067  1.0
  As  As2  1  0.9117  0.4853  0.4453  1.0
  As  As3  1  0.9764  0.9961  0.9544  1.0
  O  O4  1  0.1867  0.2586  0.8570  1.0
  O  O5  1  0.1975  0.4525  0.4002  1.0
  O  O6  1  0.5795  0.1612  0.3295  1.0
  O  O7  1  0.6115  0.9561  0.8514  1.0
  O  O8  1  0.8831  0.7360  0.3208  1.0
  O  O9  1  0.9412  0.6028  0.7353  1.0
]