data_[Ba12Sc4P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2048]
_cell_length_b [8.0155]
_cell_length_c [12.7989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3ScP3]
_chemical_formula_sum '[Ba12 Sc4 P12]'
_cell_volume [940.1672]
_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  0.0762  0.6584  0.6341  1
  Ba  Ba1  4  0.3300  0.2256  0.2929  1
  Ba  Ba2  4  0.3927  0.7286  0.4254  1
  Sc  Sc3  4  0.1632  0.0886  0.5536  1
  P  P4  4  0.0909  0.5511  0.8754  1
  P  P5  4  0.2576  0.1182  0.0187  1
  P  P6  4  0.3597  0.5765  0.1628  1
]