data_KH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KH3
_chemical_formula_sum   'K2 H6'
_cell_volume   102.42
_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  K6  1  0.59  0.49  0.31  1.0
  K  K7  1  0.0  0.99  0.1  1.0
  H  H0  1  0.86  0.76  0.1  1.0
  H  H1  1  0.31  0.76  0.1  1.0
  H  H2  1  0.59  0.96  0.1  1.0
  H  H3  1  0.73  0.72  0.31  1.0
  H  H4  1  0.27  0.72  0.31  1.0
  H  H5  1  0.0  0.52  0.31  1.0

data_KH3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.42
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KH3
_chemical_formula_sum   'K2 H6'
_cell_volume   102.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.1  0.29  0.25  1.0
  H  H1  2  0.1  0.43  0.48  1.0
  H  H2  2  0.1  0.71  0.28  1.0
  H  H3  2  0.1  0.98  0.48  1.0

K K H H H H H H