data_[Ca1La1Sm1Y1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Sm  1.1700  1.8500  1.2290
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6975]
_cell_length_b [3.6975]
_cell_length_c [10.5923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaLaSmY]
_chemical_formula_sum '[Ca1 La1 Sm1 Y1]'
_cell_volume [144.8117]
_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  0.5000  0.5000  0.7307  1
  La  La1  1  0.0000  0.0000  0.4541  1
  Sm  Sm2  1  0.5000  0.5000  0.2156  1
  Y  Y3  1  0.0000  0.0000  0.9884  1
]