data_[Ca16Ga4H4]
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 [Cmcm]
_cell_length_a [9.0052]
_cell_length_b [7.9775]
_cell_length_c [9.9793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca4GaH]
_chemical_formula_sum '[Ca16 Ga4 H4]'
_cell_volume [716.9042]
_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  8  0.0000  0.2802  0.0423  1.0
  Ca  Ca1  8  0.1938  0.0470  0.7500  1.0
  Ga  Ga2  4  0.0000  0.3857  0.7500  1.0
  H  H3  4  0.0000  0.1383  0.2500  1.0
]