data_[Ca1Gd1H1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Gd  1.2000  1.8000  1.0750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.6751]
_cell_length_b [3.6751]
_cell_length_c [5.9649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaGdH]
_chemical_formula_sum '[Ca1 Gd1 H1]'
_cell_volume [69.7702]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.0808  1
  Gd  Gd1  1  0.6667  0.3333  0.5640  1
  H  H2  1  0.0000  0.0000  0.3552  1
]