data_[K6Ca4H14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.4744]
_cell_length_b [23.0985]
_cell_length_c [4.2907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [K3Ca2H7]
_chemical_formula_sum '[K6 Ca4 H14]'
_cell_volume [443.4470]
_cell_formula_units_Z [2]
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
[
  K  K0  4  0.0000  0.3130  0.5000  1
  K  K1  2  0.0000  0.5000  0.5000  1
  Ca  Ca2  4  0.0000  0.0975  0.0000  1
  H  H3  4  0.0000  0.0975  0.5000  1
  H  H4  4  0.0000  0.1962  0.0000  1
  H  H5  4  0.0000  0.4042  0.0000  1
  H  H6  2  0.0000  0.0000  0.0000  1
]