data_Ac3Yb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   132.4
_cell_angle_beta   132.4
_cell_angle_gamma   69.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Yb
_chemical_formula_sum   'Ac3 Yb1'
_cell_volume   174.56
_cell_formula_units_Z   1
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  0.78  0.83  1.0
  Ac  Ac1  1  0.78  0.0  0.83  1.0
  Ac  Ac2  1  0.0  0.0  0.65  1.0
  Yb  Yb3  1  0.0  0.0  0.0  1.0

data_Ac3Yb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   124.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ac3Yb
_chemical_formula_sum   'Ac6 Yb2'
_cell_volume   349.13
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.06  0.11  0.95  1.0
  Yb  Yb1  2  0.0  0.0  0.0  1.0
  Ac  Ac2  2  0.35  0.0  0.35  1.0

Ac Ac Ac Yb
Ac Ac Ac Yb 0 3 o + + 0 2 o + o 1 3 + o + 1 2 + o o 2 3 o o + 