data_BaYGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   125.17
_cell_angle_beta   125.17
_cell_angle_gamma   81.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYGe2
_chemical_formula_sum   'Ba1 Y1 Ge2'
_cell_volume   108.82
_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
  Ba  Ba0  1  0.0  0.0  0.2  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.55  0.0  0.1  1.0
  Ge  Ge2  1  0.0  0.55  0.1  1.0

data_BaYGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   130.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaYGe2
_chemical_formula_sum   'Ba2 Y2 Ge4'
_cell_volume   217.65
_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
  Ba  Ba0  2  0.3  0.5  0.8  1.0
  Y  Y1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  4  0.17  0.27  0.45  1.0

Ba Y Ge Ge
Ba Y Ge Ge 0 1 o o o 0 2 - o o 0 3 o - o 1 2 o o o 1 3 o o o 