data_Ba2CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   5.52
_cell_angle_alpha   99.17
_cell_angle_beta   99.17
_cell_angle_gamma   37.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuGe
_chemical_formula_sum   'Ba2 Cu1 Ge1'
_cell_volume   135.77
_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  0.11  0.0  0.05  1.0
  Ba  Ba1  1  0.95  0.0  0.74  1.0
  Cu  Cu2  1  0.67  0.0  0.48  1.0
  Ge  Ge3  1  0.23  0.0  0.32  1.0

data_Ba2CuGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   5.52
_cell_length_c   6.4
_cell_angle_alpha   99.17
_cell_angle_beta   108.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuGe
_chemical_formula_sum   'Ba2 Cu1 Ge1'
_cell_volume   135.77
_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  0.05  0.11  1.0
  Ba  Ba1  1  0.0  0.74  0.95  1.0
  Cu  Cu2  1  0.0  0.48  0.67  1.0
  Ge  Ge3  1  0.0  0.32  0.23  1.0

Ba Ba Cu Ge