data_[Ca6Sc2Pa4P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Pa  1.5000  1.8000  1.0400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9433]
_cell_length_b [12.0259]
_cell_length_c [7.0064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Sc(PaP3)2]
_chemical_formula_sum '[Ca6 Sc2 Pa4 P12]'
_cell_volume [552.2017]
_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
[
  Ca  Ca0  4  0.0000  0.1668  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Sc  Sc2  2  0.0000  0.0000  0.0000  1
  Pa  Pa3  4  0.0000  0.3333  0.0000  1
  P  P4  8  0.2414  0.1659  0.2267  1
  P  P5  4  0.2441  0.5000  0.2278  1
]