data_BaTaGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   125.47
_cell_angle_beta   125.47
_cell_angle_gamma   80.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaGe2
_chemical_formula_sum   'Ba1 Ta1 Ge2'
_cell_volume   90.56
_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  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.97  1.0
  Ge  Ge1  1  0.39  0.0  0.99  1.0
  Ge  Ge2  1  0.0  0.39  0.99  1.0

data_BaTaGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   130.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTaGe2
_chemical_formula_sum   'Ba2 Ta2 Ge4'
_cell_volume   181.13
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.97  1.0
  Ge  Ge2  4  0.31  0.31  0.6  1.0

Ba Ta Ge Ge