data_[Ba4Hf8Cu4P16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8524]
_cell_length_b [13.3765]
_cell_length_c [13.0410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaHf2CuP4]
_chemical_formula_sum '[Ba4 Hf8 Cu4 P16]'
_cell_volume [672.0252]
_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  0.1117  0.7500  1.0
  Hf  Hf1  8  0.0000  0.3737  0.5599  1.0
  Cu  Cu2  4  0.0000  0.1610  0.2500  1.0
  P  P3  8  0.0000  0.2559  0.1031  1.0
  P  P4  4  0.0000  0.0000  0.0000  1.0
  P  P5  4  0.0000  0.4306  0.7500  1.0
]