data_CaFe2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Ge
_chemical_formula_sum   'Ca1 Fe2 Ge1'
_cell_volume   67.06
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.63  0.63  0.04  1.0
  Fe  Fe2  1  0.63  0.63  0.27  1.0
  Ge  Ge3  1  0.0  0.0  0.15  1.0

data_CaFe2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaFe2Ge
_chemical_formula_sum   'Ca2 Fe4 Ge2'
_cell_volume   134.12
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.13  0.5  0.04  1.0
  Fe  Fe2  2  0.13  0.5  0.27  1.0
  Ge  Ge3  2  0.0  0.0  0.15  1.0

Ca Fe Fe Ge
Ca Fe Fe Ge 0 3 o o o 0 1 - - o 1 2 o o o 