data_[Ca8H8]
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 [P2_12_12_1]
_cell_length_a [5.9694]
_cell_length_b [6.9814]
_cell_length_c [7.1871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaH]
_chemical_formula_sum '[Ca8 H8]'
_cell_volume [299.5183]
_cell_formula_units_Z [8]
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  0.0272  0.1618  0.1285  1
  Ca  Ca1  4  0.0279  0.6273  0.8704  1
  H  H2  4  0.0734  0.8230  0.6274  1
  H  H3  4  0.2122  0.4787  0.1368  1
]