data_[La12Te12H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Te  2.1000  1.4000  1.2933
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2273]
_cell_length_b [11.7708]
_cell_length_c [16.5656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La3Te3H2]
_chemical_formula_sum '[La12 Te12 H8]'
_cell_volume [824.2823]
_cell_formula_units_Z [4]
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  8  0.0000  0.3549  0.5592  1
  La  La1  4  0.0000  0.3646  0.2500  1
  Te  Te2  8  0.0000  0.0707  0.6021  1
  Te  Te3  4  0.0000  0.3474  0.7500  1
  H  H4  8  0.0000  0.2315  0.0550  1
]