data_[Sr4Cu4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5848]
_cell_length_b [6.9967]
_cell_length_c [4.1104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrCuH3]
_chemical_formula_sum '[Sr4 Cu4 H12]'
_cell_volume [246.7204]
_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
[
  Sr  Sr0  4  0.2031  0.5000  0.2966  1.0
  Cu  Cu1  4  0.0000  0.1749  0.0000  1.0
  H  H2  8  0.1122  0.3035  0.7821  1.0
  H  H3  4  0.1131  0.0000  0.1917  1.0
]