data_[Ca4H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [19.9244]
_cell_length_b [3.8178]
_cell_length_c [6.1233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [CaH2]
_chemical_formula_sum '[Ca4 H8]'
_cell_volume [465.7766]
_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
[
  Ca  Ca0  4  0.4211  0.2500  0.3352  1
  H  H1  4  0.3764  0.2500  0.6710  1
  H  H2  4  0.4645  0.2500  0.9824  1
]