data_[Mg4Cr4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.4117]
_cell_length_b [8.5421]
_cell_length_c [4.6654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgCrH4]
_chemical_formula_sum '[Mg4 Cr4 H16]'
_cell_volume [193.5255]
_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
[
  Mg  Mg0  4  0.0000  0.3560  0.7500  1.0
  Cr  Cr1  4  0.0000  0.0249  0.7500  1.0
  H  H2  8  0.0704  0.1484  0.0690  1.0
  H  H3  8  0.1996  0.4124  0.2203  1.0
]