data_[Ca1Dy1Y1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Dy  1.2200  1.7500  1.1310
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.6103]
_cell_length_b [3.6103]
_cell_length_c [9.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaDyY]
_chemical_formula_sum '[Ca1 Dy1 Y1]'
_cell_volume [103.2171]
_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  0.9996  1.0
  Y  Y1  1  0.3333  0.6667  0.3493  1.0
  Dy  Dy2  1  0.6667  0.3333  0.6511  1.0
]