data_[Cu12As4O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.2081]
_cell_length_b [11.8895]
_cell_length_c [5.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cu3AsO6]
_chemical_formula_sum '[Cu12 As4 O24]'
_cell_volume [518.2448]
_cell_formula_units_Z [4]
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
[
  Cu  Cu0  8  0.1898  0.1298  0.5861  1
  Cu  Cu1  4  0.0000  0.4935  0.4361  1
  As  As2  4  0.0000  0.1986  0.0297  1
  O  O3  8  0.1548  0.4807  0.1840  1
  O  O4  8  0.1714  0.2659  0.9178  1
  O  O5  4  0.0000  0.0822  0.8223  1
  O  O6  4  0.0000  0.1728  0.3507  1
]