data_[Ca12Ga4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6624]
_cell_length_b [8.1788]
_cell_length_c [11.5773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Ga2H]
_chemical_formula_sum '[Ca12 Ga4 H2]'
_cell_volume [524.9686]
_cell_formula_units_Z [2]
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  0.1122  0.1648  0.4416  1.0
  Ca  Ca1  4  0.2843  0.6804  0.4387  1.0
  Ca  Ca2  4  0.3660  0.0320  0.2511  1.0
  Ga  Ga3  4  0.2039  0.1160  0.7494  1.0
  H  H4  2  0.5000  0.0000  0.5000  1.0
]