data_Sr2NiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NiGe
_chemical_formula_sum   'Sr2 Ni1 Ge1'
_cell_volume   102.1
_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
  Sr  Sr2  1  0.0  0.63  0.84  1.0
  Sr  Sr3  1  0.63  0.0  0.84  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.63  0.63  0.0  1.0

data_Sr2NiGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2NiGe
_chemical_formula_sum   'Sr4 Ni2 Ge2'
_cell_volume   204.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sr  Sr0  4  0.32  0.32  0.84  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  2  0.13  0.5  0.0  1.0

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