data_ZrScGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.99
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScGe2
_chemical_formula_sum   'Zr1 Sc1 Ge2'
_cell_volume   82.95
_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
  Zr  Zr3  1  0.89  0.99  0.75  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.75  1.0
  Ge  Ge1  1  0.89  0.99  0.0  1.0

data_ZrScGe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.78
_cell_length_b   3.99
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrScGe2
_chemical_formula_sum   'Zr1 Sc1 Ge2'
_cell_volume   82.95
_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
  Zr  Zr0  1  0.89  0.5  0.75  1.0
  Sc  Sc1  1  0.0  0.5  0.0  1.0
  Ge  Ge2  1  0.0  0.5  0.75  1.0
  Ge  Ge3  1  0.89  0.5  -0.0  1.0

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