data_Ba2CaGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaGe
_chemical_formula_sum   'Ba2 Ca1 Ge1'
_cell_volume   169.91
_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  0.06  0.06  0.83  1.0
  Ba  Ba1  1  0.06  0.06  0.15  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.0  0.99  1.0

data_Ba2CaGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CaGe
_chemical_formula_sum   'Ba4 Ca2 Ge2'
_cell_volume   339.82
_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  0.06  0.0  0.15  1.0
  Ba  Ba1  2  0.06  0.0  0.83  1.0
  Ca  Ca2  2  0.0  0.0  0.0  1.0
  Ge  Ge3  2  0.0  0.0  0.99  1.0

Ba Ba Ca Ge
Ba Ba Ca Ge 0 2 o o + 0 3 o o o 1 2 o o o 1 3 o o - 2 3 o o - 