data_[Sr4Ca4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1496]
_cell_length_b [6.2460]
_cell_length_c [7.5084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCaH3]
_chemical_formula_sum '[Sr4 Ca4 H12]'
_cell_volume [323.6625]
_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  0.3492  0.2307  0.8348  1.0
  Ca  Ca1  4  0.1234  0.7430  0.5547  1.0
  H  H2  4  0.0077  0.5294  0.7976  1.0
  H  H3  4  0.1869  0.1084  0.0519  1.0
  H  H4  4  0.3643  0.6769  0.3511  1.0
]