data_[Ba2Ca16P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [12.3430]
_cell_length_b [12.3430]
_cell_length_c [5.7221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba(Ca2P)4]
_chemical_formula_sum '[Ba2 Ca16 P8]'
_cell_volume [871.7638]
_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  0.0000  0.0000  0.0000  1
  Ca  Ca1  8  0.0000  0.3477  0.0000  1
  Ca  Ca2  8  0.1727  0.1727  0.5000  1
  P  P3  8  0.0000  0.3164  0.5000  1
]