data_Ac3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Fe
_chemical_formula_sum   'Ac6 Fe2'
_cell_volume   278.97
_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
  Ac  Ac0  1  0.0  0.37  0.12  1.0
  Ac  Ac1  1  0.23  0.44  0.12  1.0
  Ac  Ac2  1  0.77  0.44  0.12  1.0
  Ac  Ac3  1  0.05  0.19  0.37  1.0
  Ac  Ac4  1  0.6  0.19  0.37  1.0
  Ac  Ac5  1  0.83  0.26  0.37  1.0
  Fe  Fe6  1  0.83  0.21  0.12  1.0
  Fe  Fe7  1  0.0  0.42  0.37  1.0

data_Ac3Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.49
_cell_length_b   7.66
_cell_length_c   7.66
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ac3Fe
_chemical_formula_sum   'Ac6 Fe2'
_cell_volume   278.97
_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
  Ac  Ac0  2  0.13  0.19  0.87  1.0
  Ac  Ac1  2  0.13  0.41  0.94  1.0
  Ac  Ac2  2  0.13  0.64  0.87  1.0
  Fe  Fe3  2  0.13  0.59  0.11  1.0

Ac Ac Ac Ac Ac Ac Fe Fe