data_[Lu1Fe1Ni2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9965]
_cell_length_b [4.2547]
_cell_length_c [5.6673]
_cell_angle_alpha [84.4208]
_cell_angle_beta [87.5713]
_cell_angle_gamma [64.1053]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LuFe(NiH4)2]
_chemical_formula_sum '[Lu1 Fe1 Ni2 H8]'
_cell_volume [86.2800]
_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
[
  Lu  Lu0  1  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  2  0.3241  0.3768  0.1663  1.0
  H  H3  2  0.0679  0.2648  0.7992  1.0
  H  H4  2  0.2497  0.6403  0.8697  1.0
  H  H5  2  0.3323  0.9809  0.1671  1.0
  H  H6  2  0.3575  0.3208  0.4445  1.0
]