data_PaMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaMn3
_chemical_formula_sum   'Pa2 Mn6'
_cell_volume   106.94
_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  0.77  0.6  0.03  1.0
  Pa  Pa7  1  0.0  0.19  0.01  1.0
  Mn  Mn0  1  0.19  0.77  0.01  1.0
  Mn  Mn1  1  0.34  0.77  0.01  1.0
  Mn  Mn2  1  0.77  0.24  0.01  1.0
  Mn  Mn3  1  0.58  0.02  0.03  1.0
  Mn  Mn4  1  0.42  0.02  0.03  1.0
  Mn  Mn5  1  0.0  0.55  0.03  1.0

data_PaMn3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.04
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PaMn3
_chemical_formula_sum   'Pa2 Mn6'
_cell_volume   106.94
_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
  Pa  Pa0  2  0.01  0.38  0.2  1.0
  Mn  Mn1  2  0.01  0.04  0.62  1.0
  Mn  Mn2  2  0.01  0.19  0.62  1.0
  Mn  Mn3  2  0.01  0.62  0.15  1.0

Pa Pa Mn Mn Mn Mn Mn Mn
Pa Pa Mn Mn Mn Mn Mn Mn 0 7 + o o 1 4 - o o 2 3 o o o 2 7 o o o 4 5 o o o 5 6 o o o 