# generated using pymatgen
data_CaEr(NiH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56948468
_cell_length_b   4.73200311
_cell_length_c   6.03575639
_cell_angle_alpha   90.00000000
_cell_angle_beta   107.21567850
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaEr(NiH4)2
_chemical_formula_sum   'Ca1 Er1 Ni2 H8'
_cell_volume   97.38125833
_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  0.13421353  0.25000100  0.26857974  1.0
  Er  Er1  1  0.86758192  0.75000100  0.73531110  1.0
  Ni  Ni2  1  0.59409927  0.75000100  0.18863106  1.0
  Ni  Ni3  1  0.40376916  0.25000100  0.80571841  1.0
  H  H4  1  0.49896357  0.99704419  0.99806366  1.0
  H  H5  1  0.49896357  0.50295581  0.99806366  1.0
  H  H6  1  0.08092630  0.75000100  0.16183398  1.0
  H  H7  1  0.69324748  0.98118530  0.38711740  1.0
  H  H8  1  0.69324748  0.51881470  0.38711740  1.0
  H  H9  1  0.31329042  0.50883544  0.62630822  1.0
  H  H10  1  0.31329042  0.99116356  0.62630822  1.0
  H  H11  1  0.90840388  0.25000100  0.81694414  1.0