data_PaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaH3
_chemical_formula_sum   'Pa2 H6'
_cell_volume   75.45
_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
  Pa  Pa6  1  0.33  0.35  0.01  1.0
  Pa  Pa7  1  0.0  0.69  0.0  1.0
  H  H0  1  0.4  0.73  0.0  1.0
  H  H1  1  0.26  0.73  0.0  1.0
  H  H2  1  0.33  0.58  0.0  1.0
  H  H3  1  0.93  0.31  0.01  1.0
  H  H4  1  0.07  0.31  0.01  1.0
  H  H5  1  0.0  0.45  0.01  1.0

data_PaH3
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.66
_cell_length_b   4.01
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   PaH3
_chemical_formula_sum   'Pa2 H6'
_cell_volume   75.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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
  Pa  Pa0  2  0.17  0.0  0.33  1.0
  H  H1  2  0.09  0.0  0.71  1.0
  H  H2  2  0.17  0.0  0.57  1.0
  H  H3  2  0.24  0.0  0.71  1.0

Pa Pa H H H H H H