data_Ta2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   4.1
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   91.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2GeBr
_chemical_formula_sum   'Ta2 Ge1 Br1'
_cell_volume   89.33
_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  0.04  0.05  0.08  1.0
  Ta  Ta3  1  0.15  0.05  0.38  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.59  0.0  0.23  1.0

data_Ta2GeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.1
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   91.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2GeBr
_chemical_formula_sum   'Ta2 Ge1 Br1'
_cell_volume   89.33
_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  0.04  0.05  0.08  1.0
  Ta  Ta1  1  0.15  0.05  0.38  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.59  0.0  0.23  1.0

Ta Ta Ge Br
Ta Ta Ge Br 0 2 o o o 0 1 o o o 0 3 o o o 0 3 - o o 1 3 - o o 1 3 o o o 2 3 - o o 