data_ScNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   2.92
_cell_angle_alpha   105.06
_cell_angle_beta   105.06
_cell_angle_gamma   112.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2Ge
_chemical_formula_sum   'Sc1 Ni2 Ge1'
_cell_volume   58.04
_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  Sc3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.69  0.95  0.29  1.0
  Ni  Ni2  1  0.69  0.05  0.29  1.0
  Ge  Ge0  1  0.74  0.0  0.0  1.0

data_ScNi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.86
_cell_length_c   4.94
_cell_angle_alpha   118.13
_cell_angle_beta   105.06
_cell_angle_gamma   94.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi2Ge
_chemical_formula_sum   'Sc1 Ni2 Ge1'
_cell_volume   58.04
_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
  Ni  Ni1  1  0.24  0.95  0.64  1.0
  Ni  Ni2  1  0.34  0.05  0.74  1.0
  Ge  Ge3  1  0.0  0.0  0.74  1.0

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