data_[Ca1Tb2Y7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2202]
_cell_length_b [6.2230]
_cell_length_c [9.5207]
_cell_angle_alpha [71.1145]
_cell_angle_beta [71.0747]
_cell_angle_gamma [80.3583]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTb2Y7]
_chemical_formula_sum '[Ca1 Tb2 Y7]'
_cell_volume [329.0400]
_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
  Tb  Tb1  2  0.4921  0.0996  0.3039  1
  Y  Y2  2  0.0003  0.2028  0.5950  1
  Y  Y3  2  0.0004  0.3944  0.2055  1
  Y  Y4  2  0.4988  0.3112  0.8969  1
  Y  Y5  1  0.5000  0.5000  0.5000  1
]