data_CaYGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   6.72
_cell_angle_alpha   101.96
_cell_angle_beta   101.96
_cell_angle_gamma   46.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYGe2
_chemical_formula_sum   'Ca1 Y1 Ge2'
_cell_volume   103.54
_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
  Y  Y3  1  0.55  0.0  0.27  1.0
  Ge  Ge1  1  0.03  0.0  0.78  1.0
  Ge  Ge2  1  0.07  0.0  0.77  1.0

data_CaYGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.68
_cell_length_c   6.72
_cell_angle_alpha   101.96
_cell_angle_beta   90.0
_cell_angle_gamma   113.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYGe2
_chemical_formula_sum   'Ca1 Y1 Ge2'
_cell_volume   103.54
_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
  Y  Y1  1  0.0  0.45  0.73  1.0
  Ge  Ge2  1  0.0  0.93  0.23  1.0
  Ge  Ge3  1  0.0  0.97  0.22  1.0

Ca Y Ge Ge