data_AlNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.08
_cell_angle_alpha   104.58
_cell_angle_beta   104.58
_cell_angle_gamma   38.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2Ge
_chemical_formula_sum   'Al1 Ni2 Ge1'
_cell_volume   50.18
_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
  Al  Al0  1  0.74  0.0  0.2  1.0
  Ni  Ni2  1  0.99  0.0  0.22  1.0
  Ni  Ni3  1  0.35  0.0  0.73  1.0
  Ge  Ge1  1  0.17  0.0  0.76  1.0

data_AlNi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.08
_cell_length_c   4.54
_cell_angle_alpha   104.58
_cell_angle_beta   109.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2Ge
_chemical_formula_sum   'Al1 Ni2 Ge1'
_cell_volume   50.18
_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
  Al  Al0  1  0.0  0.2  0.74  1.0
  Ni  Ni1  1  0.0  0.22  0.99  1.0
  Ni  Ni2  1  0.0  0.73  0.35  1.0
  Ge  Ge3  1  0.0  0.76  0.17  1.0

Al Ni Ni Ge
Al Ni Ni Ge 0 1 o o o 2 3 o o o 