data_BaTlGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   131.39
_cell_angle_beta   131.39
_cell_angle_gamma   71.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlGe2
_chemical_formula_sum   'Ba1 Tl1 Ge2'
_cell_volume   114.55
_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
  Tl  Tl3  1  0.0  0.0  0.82  1.0
  Ge  Ge1  1  0.0  0.44  0.41  1.0
  Ge  Ge2  1  0.44  0.0  0.41  1.0

data_BaTlGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   125.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTlGe2
_chemical_formula_sum   'Ba2 Tl2 Ge4'
_cell_volume   229.11
_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
  Tl  Tl1  2  0.0  0.0  0.82  1.0
  Ge  Ge2  4  0.28  0.28  0.97  1.0

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