data_[La2Y1Ni1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Y  1.2200  1.8000  1.0400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5317]
_cell_length_b [3.5317]
_cell_length_c [9.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [La2YNi]
_chemical_formula_sum '[La2 Y1 Ni1]'
_cell_volume [114.2350]
_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
[
  La  La0  1  0.0000  0.0000  0.9903  1.0
  La  La1  1  0.5000  0.5000  0.3198  1.0
  Y  Y2  1  0.5000  0.5000  0.6783  1.0
  Ni  Ni3  1  0.0000  0.0000  0.5116  1.0
]