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 [4.0739]
_cell_length_b [6.1057]
_cell_length_c [6.3709]
_cell_angle_alpha [101.4808]
_cell_angle_beta [107.6147]
_cell_angle_gamma [92.1726]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCuP]
_chemical_formula_sum '[Ba2 Cu2 P2]'
_cell_volume [147.1994]
_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  0.4389  0.1833  0.3087  1
  Cu  Cu1  2  0.2880  0.6109  0.0810  1
  P  P2  2  0.1353  0.2635  0.7689  1
]