data_[Ca2Ac2Y2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8052]
_cell_length_b [3.8052]
_cell_length_c [16.4201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CaAcY]
_chemical_formula_sum '[Ca2 Ac2 Y2]'
_cell_volume [237.7517]
_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  0.5000  0.0882  1
  Ac  Ac1  2  0.0000  0.5000  0.7331  1
  Y  Y2  2  0.0000  0.5000  0.4262  1
]