data_[Pr1Mg1Cu2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [4.4933]
_cell_length_b [4.4933]
_cell_length_c [6.7974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [PrMg(CuH4)2]
_chemical_formula_sum '[Pr1 Mg1 Cu2 H8]'
_cell_volume [118.8500]
_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
[
  Pr  Pr0  1  0.0000  0.0000  0.0000  1
  Mg  Mg1  1  0.0000  0.0000  0.5000  1
  Cu  Cu2  2  0.3333  0.6667  0.7411  1
  H  H3  6  0.0127  0.6919  0.2982  1
  H  H4  2  0.3333  0.6667  0.9821  1
]