data_[Sc8As4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3235]
_cell_length_b [3.5256]
_cell_length_c [6.5088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2AsH3]
_chemical_formula_sum '[Sc8 As4 H12]'
_cell_volume [275.9648]
_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
[
  Sc  Sc0  4  0.0304  0.5000  0.2659  1.0
  Sc  Sc1  4  0.2046  0.0000  0.6978  1.0
  As  As2  4  0.1306  0.0000  0.0419  1.0
  H  H3  4  0.0667  0.0000  0.4158  1.0
  H  H4  4  0.0960  0.5000  0.6309  1.0
  H  H5  4  0.1947  0.5000  0.4764  1.0
]