data_[Ca16Cu4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2302]
_cell_length_b [7.0731]
_cell_length_c [7.4289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Cu2H]
_chemical_formula_sum '[Ca16 Cu4 H2]'
_cell_volume [695.0182]
_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  8  0.0368  0.2446  0.2370  1
  Ca  Ca1  4  0.2013  0.5000  0.6067  1
  Ca  Ca2  4  0.2111  0.0000  0.8931  1
  Cu  Cu3  4  0.0940  0.0000  0.5436  1
  H  H4  2  0.0000  0.0000  0.0000  1
]