data_CaSi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.38
_cell_angle_alpha   105.29
_cell_angle_beta   105.29
_cell_angle_gamma   45.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Ge
_chemical_formula_sum   'Ca1 Si2 Ge1'
_cell_volume   80.9
_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  0.59  0.0  0.61  1.0
  Si  Si2  1  0.02  0.0  0.05  1.0
  Si  Si3  1  0.04  0.0  0.37  1.0
  Ge  Ge1  1  0.06  0.0  0.84  1.0

data_CaSi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.68
_cell_length_c   5.38
_cell_angle_alpha   105.29
_cell_angle_beta   90.0
_cell_angle_gamma   112.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Ge
_chemical_formula_sum   'Ca1 Si2 Ge1'
_cell_volume   80.9
_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  0.41  0.39  1.0
  Si  Si1  1  0.0  0.96  0.63  1.0
  Si  Si2  1  0.0  0.98  0.95  1.0
  Ge  Ge3  1  0.0  0.94  0.16  1.0

Ca Si Si Ge