data_[Ca4Zn4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.6694]
_cell_length_b [7.6694]
_cell_length_c [4.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ca2Zn2H]
_chemical_formula_sum '[Ca4 Zn4 H2]'
_cell_volume [242.4810]
_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  0.1767  0.6767  0.5000  1
  Zn  Zn1  4  0.1197  0.3803  0.0000  1
  H  H2  2  0.0000  0.0000  0.0000  1
]