data_CaYb3(InGe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   7.26
_cell_length_c   7.26
_cell_angle_alpha   89.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYb3(InGe2)2
_chemical_formula_sum   'Ca1 Yb3 In2 Ge4'
_cell_volume   236.96
_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  0.49  1.0
  Yb  Yb1  1  0.0  0.0  0.78  1.0
  Yb  Yb2  1  0.0  0.77  0.14  1.0
  Yb  Yb3  1  0.0  0.23  0.14  1.0
  In  In4  1  0.25  0.56  0.57  1.0
  In  In5  1  0.25  0.44  0.57  1.0
  Ge  Ge6  1  0.25  0.0  0.86  1.0
  Ge  Ge7  1  0.25  0.0  0.4  1.0
  Ge  Ge8  1  0.25  0.15  0.16  1.0
  Ge  Ge9  1  0.25  0.85  0.16  1.0

data_CaYb3(InGe2)2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.5
_cell_length_b   7.26
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaYb3(InGe2)2
_chemical_formula_sum   'Ca1 Yb3 In2 Ge4'
_cell_volume   236.96
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.49  1.0
  Yb  Yb1  2  -0.0  0.23  0.14  1.0
  Yb  Yb2  1  0.0  0.0  0.78  1.0
  In  In3  2  0.25  0.44  0.57  1.0
  Ge  Ge4  2  0.25  0.15  0.16  1.0
  Ge  Ge5  1  0.25  0.0  0.4  1.0
  Ge  Ge6  1  0.25  0.0  0.86  1.0

Ca Yb Yb Yb In In Ge Ge Ge Ge
Ca Yb Yb Yb In In Ge Ge Ge Ge 0 7 o o o 1 6 o o o 2 9 o o o 3 8 o o o 4 5 o o o 