data_[Cr3Fe2H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.6138]
_cell_length_b [2.6138]
_cell_length_c [10.6692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cr3(FeH2)2]
_chemical_formula_sum '[Cr3 Fe2 H4]'
_cell_volume [63.1276]
_cell_formula_units_Z [1]
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
[
  Cr  Cr0  2  0.3333  0.6667  0.5973  1
  Cr  Cr1  1  0.0000  0.0000  0.0000  1
  Fe  Fe2  2  0.3333  0.6667  0.2017  1
  H  H3  2  0.0000  0.0000  0.3013  1
  H  H4  2  0.3333  0.6667  0.8942  1
]