data_[Ca1Cu2H8Ir1]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.6832]
_cell_length_b [4.3943]
_cell_length_c [5.1653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaCu2H8Ir]
_chemical_formula_sum '[Ca1 Cu2 H8 Ir1]'
_cell_volume [106.2244]
_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  0.0000  0.5000  0.5000  1.0
  Cu  Cu1  2  0.4892  0.0000  0.2622  1.0
  H  H2  4  0.2407  0.2669  0.1005  1.0
  H  H3  2  0.1342  0.0000  0.7009  1.0
  H  H4  2  0.5000  0.2704  0.5000  1.0
  Ir  Ir5  1  0.0000  0.0000  0.0000  1.0
]