data_[Ba12P4O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3041]
_cell_length_b [8.5111]
_cell_length_c [12.9457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6P2O]
_chemical_formula_sum '[Ba12 P4 O2]'
_cell_volume [665.2024]
_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  4  0.1201  0.5365  0.7605  1.0
  Ba  Ba1  4  0.2573  0.1607  0.5662  1.0
  Ba  Ba2  4  0.4098  0.6950  0.5670  1.0
  P  P3  4  0.3154  0.6180  0.2538  1.0
  O  O4  2  0.5000  0.0000  0.5000  1.0
]