data_[Ca2Ni10H1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [4.9821]
_cell_length_b [4.9821]
_cell_length_c [7.9142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca2Ni10H]
_chemical_formula_sum '[Ca2 Ni10 H1]'
_cell_volume [170.1211]
_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  0.6667  0.3333  0.0001  1
  Ca  Ca1  1  0.6667  0.3333  0.4985  1
  Ni  Ni2  3  0.1594  0.3189  0.7458  1
  Ni  Ni3  3  0.1657  0.8343  0.2525  1
  Ni  Ni4  1  0.0000  0.0000  0.0036  1
  Ni  Ni5  1  0.0000  0.0000  0.4967  1
  Ni  Ni6  1  0.3333  0.6667  0.0122  1
  Ni  Ni7  1  0.3333  0.6667  0.4992  1
  H  H8  1  0.3333  0.6667  0.8102  1
]