data_[Ca1Pr2Y7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2629]
_cell_length_b [6.2818]
_cell_length_c [9.5882]
_cell_angle_alpha [71.2163]
_cell_angle_beta [71.2068]
_cell_angle_gamma [80.5205]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaPr2Y7]
_chemical_formula_sum '[Ca1 Pr2 Y7]'
_cell_volume [337.3074]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Pr  Pr1  2  0.4932  0.1011  0.3027  1
  Y  Y2  2  0.0010  0.7961  0.4044  1
  Y  Y3  2  0.0010  0.3962  0.2043  1
  Y  Y4  2  0.4990  0.3109  0.8971  1
  Y  Y5  1  0.5000  0.5000  0.5000  1
]