data_[Ba2Cu2P2]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0822]
_cell_length_b [6.0877]
_cell_length_c [6.3593]
_cell_angle_alpha [101.3977]
_cell_angle_beta [107.7497]
_cell_angle_gamma [92.0170]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCuP]
_chemical_formula_sum '[Ba2 Cu2 P2]'
_cell_volume [146.7714]
_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  0.4393  0.1832  0.3090  1.0
  Cu  Cu1  2  0.2880  0.6110  0.0811  1.0
  P  P2  2  0.1351  0.2631  0.7685  1.0
]