data_[Ca2Y10P12]
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 [C2/m]
_cell_length_a [6.9751]
_cell_length_b [12.0913]
_cell_length_c [6.9938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaY5P6]
_chemical_formula_sum '[Ca2 Y10 P12]'
_cell_volume [556.2064]
_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  0.0000  1
  Y  Y1  4  0.0000  0.1654  0.5000  1
  Y  Y2  4  0.0000  0.3329  0.0000  1
  Y  Y3  2  0.0000  0.5000  0.5000  1
  P  P4  8  0.2458  0.6696  0.7471  1
  P  P5  4  0.2450  0.5000  0.2533  1
]