data_Zr2ScGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.17
_cell_angle_alpha   103.71
_cell_angle_beta   103.71
_cell_angle_gamma   32.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScGe
_chemical_formula_sum   'Zr2 Sc1 Ge1'
_cell_volume   85.03
_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  Zr2  1  0.52  0.0  0.65  1.0
  Zr  Zr3  1  0.99  0.0  0.35  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.76  0.0  0.5  1.0

data_Zr2ScGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.17
_cell_length_c   5.62
_cell_angle_alpha   103.71
_cell_angle_beta   106.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScGe
_chemical_formula_sum   'Zr2 Sc1 Ge1'
_cell_volume   85.03
_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  Zr0  1  0.0  0.35  0.99  1.0
  Zr  Zr1  1  0.0  0.65  0.52  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.5  0.76  1.0

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