data_[Zr12In4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6044]
_cell_length_b [4.3972]
_cell_length_c [8.7699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3InH]
_chemical_formula_sum '[Zr12 In4 H4]'
_cell_volume [372.0502]
_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
[
  Zr  Zr0  4  0.0029  0.0000  0.7504  1.0
  Zr  Zr1  4  0.2463  0.5000  0.3696  1.0
  Zr  Zr2  4  0.2494  0.0000  0.1229  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  In  In4  2  0.0000  0.5000  0.5000  1.0
  H  H5  4  0.2101  0.0000  0.3531  1.0
]