data_[Ca6Y2P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.2789]
_cell_length_b [8.2120]
_cell_length_c [6.7395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Ca3YP3]
_chemical_formula_sum '[Ca6 Y2 P6]'
_cell_volume [1122.3344]
_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  0.3698  0.1775  0.3924  1
  Ca  Ca1  2  0.5000  0.3781  0.0368  1
  Y  Y2  2  0.5000  0.0382  0.7192  1
  P  P3  4  0.3988  0.1415  0.9840  1
  P  P4  2  0.5000  0.2870  0.4455  1
]