data_[Ba8In20P20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.5355]
_cell_length_b [4.2188]
_cell_length_c [17.7089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2(InP)5]
_chemical_formula_sum '[Ba8 In20 P20]'
_cell_volume [1310.0837]
_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  0.0195  0.2500  0.3786  1
  Ba  Ba1  4  0.0421  0.2500  0.8708  1
  In  In2  4  0.1571  0.2500  0.1902  1
  In  In3  4  0.1698  0.7500  0.0280  1
  In  In4  4  0.1716  0.2500  0.5588  1
  In  In5  4  0.1866  0.7500  0.7231  1
  In  In6  4  0.2107  0.7500  0.3742  1
  P  P7  4  0.0833  0.2500  0.0594  1
  P  P8  4  0.1041  0.2500  0.6912  1
  P  P9  4  0.1080  0.7500  0.2654  1
  P  P10  4  0.1154  0.7500  0.4883  1
  P  P11  4  0.1971  0.7500  0.8751  1
]