data_CaY2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   4.46
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   98.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Ge
_chemical_formula_sum   'Ca1 Y2 Ge1'
_cell_volume   116.08
_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  0.87  0.0  0.47  1.0
  Y  Y2  1  0.66  0.0  0.43  1.0
  Y  Y3  1  0.73  0.23  0.55  1.0
  Ge  Ge1  1  0.26  0.23  0.05  1.0

data_CaY2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.46
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   98.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Ge
_chemical_formula_sum   'Ca1 Y2 Ge1'
_cell_volume   116.08
_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  0.87  0.0  0.47  1.0
  Y  Y1  1  0.66  0.0  0.43  1.0
  Y  Y2  1  0.73  0.23  0.55  1.0
  Ge  Ge3  1  0.26  0.23  0.05  1.0

Ca Y Y Ge
Ca Y Y Ge 0 1 o o o 0 2 o o o 0 3 + o + 0 3 + o o 0 3 o o o 1 2 o o o 1 3 + o o 1 3 o o o 2 3 + o + 2 3 o o + 2 3 o o o 3 3 + o o 