data_[Ba1Ca1Ni1H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.0313]
_cell_length_b [5.0313]
_cell_length_c [4.9608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaCaNiH6]
_chemical_formula_sum '[Ba1 Ca1 Ni1 H6]'
_cell_volume [108.7516]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.8750  1
  Ca  Ca1  1  0.3333  0.6667  0.3833  1
  Ni  Ni2  1  0.6667  0.3333  0.5229  1
  H  H3  3  0.3506  0.1753  0.3510  1
  H  H4  3  0.5168  0.0336  0.7219  1
]