data_[La12Si4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4694]
_cell_length_b [8.0628]
_cell_length_c [11.6357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La6Si2H]
_chemical_formula_sum '[La12 Si4 H2]'
_cell_volume [505.2873]
_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  4  0.1192  0.5280  0.7440  1.0
  La  La1  4  0.1725  0.1724  0.5507  1.0
  La  La2  4  0.4330  0.6923  0.5531  1.0
  Si  Si3  4  0.3370  0.6216  0.2549  1.0
  H  H4  2  0.5000  0.0000  0.5000  1.0
]