data_[Fe6As6H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.5421]
_cell_length_b [4.6186]
_cell_length_c [4.2493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [FeAsH]
_chemical_formula_sum '[Fe6 As6 H6]'
_cell_volume [206.8984]
_cell_formula_units_Z [6]
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
[
  Fe  Fe0  4  0.1459  0.5337  0.3823  1
  Fe  Fe1  2  0.0000  0.0294  0.1344  1
  As  As2  4  0.1535  0.3105  0.8863  1
  As  As3  2  0.0000  0.8176  0.6336  1
  H  H4  4  0.1282  0.8212  0.1490  1
  H  H5  2  0.0000  0.3024  0.3968  1
]