data_Ta2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   150.32
_cell_angle_beta   132.45
_cell_angle_gamma   57.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2GeBr
_chemical_formula_sum   'Ta2 Ge1 Br1'
_cell_volume   73.48
_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
  Ta  Ta2  1  0.0  0.37  0.07  1.0
  Ta  Ta3  1  0.0  0.0  0.71  1.0
  Ge  Ge1  1  0.0  0.0  0.89  1.0
  Br  Br0  1  0.5  0.0  0.97  1.0

data_Ta2GeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.73
_cell_length_c   5.87
_cell_angle_alpha   113.78
_cell_angle_beta   104.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2GeBr
_chemical_formula_sum   'Ta2 Ge1 Br1'
_cell_volume   73.48
_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
  Ta  Ta0  1  0.0  0.71  0.71  1.0
  Ta  Ta1  1  0.63  0.71  0.71  1.0
  Ge  Ge2  1  0.0  0.89  0.89  1.0
  Br  Br3  1  0.0  0.97  0.46  1.0

Ta Ta Ge Br