data_SrZr2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   133.65
_cell_angle_beta   133.65
_cell_angle_gamma   67.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Ge
_chemical_formula_sum   'Sr1 Zr2 Ge1'
_cell_volume   94.34
_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  Sr1  1  0.24  0.0  0.36  1.0
  Zr  Zr2  1  0.0  0.0  0.72  1.0
  Zr  Zr3  1  0.0  0.24  0.36  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_SrZr2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.68
_cell_angle_alpha   113.17
_cell_angle_beta   113.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Ge
_chemical_formula_sum   'Sr1 Zr2 Ge1'
_cell_volume   94.34
_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  Sr0  1  0.64  0.0  0.88  1.0
  Zr  Zr1  1  0.28  0.0  0.28  1.0
  Zr  Zr2  1  0.88  0.24  0.88  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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