data_Ba2NiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   133.31
_cell_angle_beta   133.31
_cell_angle_gamma   68.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiGe
_chemical_formula_sum   'Ba2 Ni1 Ge1'
_cell_volume   114.95
_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  0.4  0.0  0.5  1.0
  Ba  Ba1  1  0.0  0.0  0.01  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.4  0.5  1.0

data_Ba2NiGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   6.05
_cell_angle_alpha   113.35
_cell_angle_beta   113.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiGe
_chemical_formula_sum   'Ba2 Ni1 Ge1'
_cell_volume   114.95
_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  0.5  0.0  0.89  1.0
  Ba  Ba1  1  0.99  0.0  0.99  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.89  0.4  0.89  1.0

Ba Ba Ni Ge