data_[Pa1Cu2As1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  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 [P4mm]
_cell_length_a [5.8490]
_cell_length_b [5.8490]
_cell_length_c [4.2338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [PaCu2AsO6]
_chemical_formula_sum '[Pa1 Cu2 As1 O6]'
_cell_volume [144.8416]
_cell_formula_units_Z [1]
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
[
  Pa  Pa0  1  0.5000  0.5000  0.7003  1
  Cu  Cu1  2  0.0000  0.5000  0.8253  1
  As  As2  1  0.0000  0.0000  0.6420  1
  O  O3  4  0.2297  0.2297  0.7491  1
  O  O4  1  0.0000  0.0000  0.2467  1
  O  O5  1  0.5000  0.5000  0.2108  1
]