data_ScZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   5.1
_cell_angle_alpha   102.94
_cell_angle_beta   102.94
_cell_angle_gamma   40.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZn3
_chemical_formula_sum   'Sc1 Zn3'
_cell_volume   69.72
_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  0.0  1.0
  Zn  Zn1  1  0.24  0.0  0.42  1.0
  Zn  Zn2  1  0.73  0.0  0.48  1.0
  Zn  Zn3  1  0.22  0.0  0.54  1.0

data_ScZn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.63
_cell_length_c   5.1
_cell_angle_alpha   102.94
_cell_angle_beta   90.0
_cell_angle_gamma   110.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZn3
_chemical_formula_sum   'Sc1 Zn3'
_cell_volume   69.72
_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  0.0  1.0
  Zn  Zn1  1  0.0  0.27  0.52  1.0
  Zn  Zn2  1  0.0  0.76  0.58  1.0
  Zn  Zn3  1  0.0  0.78  0.46  1.0

Sc Zn Zn Zn
Sc Zn Zn Zn 0 2 - o - 0 3 o o - 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 2 - o o 2 3 o o o 2 3 + o o 