data_[Ca2Mg1Ni1H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.1403]
_cell_length_b [5.1403]
_cell_length_c [4.8486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca2MgNiH6]
_chemical_formula_sum '[Ca2 Mg1 Ni1 H6]'
_cell_volume [110.9477]
_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  2  0.3333  0.6667  0.1821  1
  Mg  Mg1  1  0.0000  0.0000  0.5000  1
  Ni  Ni2  1  0.0000  0.0000  0.0000  1
  H  H3  6  0.1606  0.3212  0.7891  1
]