data_[Gd1Y1H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Y  1.2200  1.8000  1.0400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7293]
_cell_length_b [3.7293]
_cell_length_c [5.2926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [GdYH4]
_chemical_formula_sum '[Gd1 Y1 H4]'
_cell_volume [73.6073]
_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
[
  Gd  Gd0  1  0.0000  0.0000  0.0000  1.0
  Y  Y1  1  0.5000  0.5000  0.5000  1.0
  H  H2  4  0.0000  0.5000  0.2542  1.0
]