data_[Ba4Cu20P12]
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 [Cmcm]
_cell_length_a [3.8871]
_cell_length_b [12.2842]
_cell_length_c [12.0627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaCu5P3]
_chemical_formula_sum '[Ba4 Cu20 P12]'
_cell_volume [575.9851]
_cell_formula_units_Z [4]
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  0.0000  0.1660  0.2500  1
  Cu  Cu1  8  0.0000  0.1911  0.5650  1
  Cu  Cu2  8  0.0000  0.4466  0.1461  1
  Cu  Cu3  4  0.0000  0.0000  0.0000  1
  P  P4  8  0.0000  0.3794  0.5396  1
  P  P5  4  0.0000  0.1136  0.7500  1
]