data_[La2Sc4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.6809]
_cell_length_b [6.6809]
_cell_length_c [4.2221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [La(ScH)2]
_chemical_formula_sum '[La2 Sc4 H4]'
_cell_volume [188.4546]
_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
[
  La  La0  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.1642  0.6642  0.5000  1
  H  H2  4  0.1864  0.6864  0.0000  1
]