data_ScZnGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   137.84
_cell_angle_beta   137.84
_cell_angle_gamma   61.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnGe2
_chemical_formula_sum   'Sc1 Zn1 Ge2'
_cell_volume   69.68
_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  Sc2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.94  0.32  1.0
  Ge  Ge0  1  0.0  0.0  0.64  1.0
  Ge  Ge1  1  0.94  0.0  0.32  1.0

data_ScZnGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   5.39
_cell_angle_alpha   111.08
_cell_angle_beta   111.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnGe2
_chemical_formula_sum   'Sc1 Zn1 Ge2'
_cell_volume   69.68
_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  0.62  0.94  0.62  1.0
  Ge  Ge2  1  0.36  0.0  0.36  1.0
  Ge  Ge3  1  0.68  0.0  0.62  1.0

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