data_[Ba4Cu8P8]
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 [Pnma]
_cell_length_a [8.9491]
_cell_length_b [4.0925]
_cell_length_c [10.4826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(CuP)2]
_chemical_formula_sum '[Ba4 Cu8 P8]'
_cell_volume [383.9151]
_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  0.2434  0.2500  0.1688  1.0
  Cu  Cu1  4  0.0418  0.2500  0.8726  1.0
  Cu  Cu2  4  0.0904  0.2500  0.4546  1.0
  P  P3  4  0.0329  0.7500  0.3466  1.0
  P  P4  4  0.1317  0.7500  0.9509  1.0
]