data_Sc5Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   8.38
_cell_length_c   8.38
_cell_angle_alpha   22.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Zn
_chemical_formula_sum   'Sc5 Zn1'
_cell_volume   136.13
_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
  Sc  Sc0  1  0.0  0.0  0.03  1.0
  Sc  Sc1  1  0.0  0.0  0.49  1.0
  Sc  Sc2  1  0.0  0.0  0.82  1.0
  Sc  Sc3  1  0.51  0.0  0.43  1.0
  Sc  Sc4  1  0.51  0.0  0.77  1.0
  Zn  Zn5  1  0.51  0.0  0.78  1.0

data_Sc5Zn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.31
_cell_length_b   5.01
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   101.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc5Zn
_chemical_formula_sum   'Sc5 Zn1'
_cell_volume   136.13
_cell_formula_units_Z   1
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
  Sc  Sc0  1  0.18  0.0  0.18  1.0
  Sc  Sc1  1  0.23  0.5  0.23  1.0
  Sc  Sc2  1  0.51  0.0  0.51  1.0
  Sc  Sc3  1  0.57  0.5  0.57  1.0
  Sc  Sc4  1  0.97  0.0  0.97  1.0
  Zn  Zn5  1  0.22  0.5  0.22  1.0

Sc Sc Sc Sc Sc Zn
Sc Sc Sc Sc Sc Zn 0 2 o o - 1 3 - o o 1 3 o o o 1 2 o o o 3 5 o o o 3 4 o o o 4 5 o o o 