data_[Ca2Sc2P4O16]
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
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4157]
_cell_length_b [5.3640]
_cell_length_c [7.1556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSc(PO4)2]
_chemical_formula_sum '[Ca2 Sc2 P4 O16]'
_cell_volume [323.0157]
_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  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  P  P2  4  0.1454  0.5000  0.2380  1.0
  O  O3  8  0.0401  0.2619  0.2234  1.0
  O  O4  4  0.2229  0.5000  0.4352  1.0
  O  O5  4  0.2332  0.0000  0.9210  1.0
]