data_[Ca1Er1Ni2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.3014]
_cell_length_b [4.3550]
_cell_length_c [6.5359]
_cell_angle_alpha [104.4036]
_cell_angle_beta [95.6143]
_cell_angle_gamma [108.2978]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaEr(NiH4)2]
_chemical_formula_sum '[Ca1 Er1 Ni2 H8]'
_cell_volume [110.5100]
_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  0.0000  0.0000  1.0
  Er  Er1  1  0.5000  0.0000  0.5000  1.0
  Ni  Ni2  2  0.1505  0.4972  0.6793  1.0
  H  H3  2  0.0530  0.2883  0.4191  1.0
  H  H4  2  0.1328  0.6631  0.2023  1.0
  H  H5  2  0.3582  0.3236  0.7734  1.0
  H  H6  2  0.4420  0.8437  0.7996  1.0
]