data_[Ba4Cu2P2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9606]
_cell_length_b [4.1284]
_cell_length_c [8.8085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2CuPO]
_chemical_formula_sum '[Ba4 Cu2 P2 O2]'
_cell_volume [240.8454]
_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
[
  Ba  Ba0  2  0.2043  0.2500  0.3889  1.0
  Ba  Ba1  2  0.2245  0.2500  0.9669  1.0
  Cu  Cu2  2  0.4832  0.7500  0.2534  1.0
  P  P3  2  0.3515  0.7500  0.7045  1.0
  O  O4  2  0.1675  0.7500  0.1670  1.0
]