data_TaAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.75
_cell_length_b   10.75
_cell_length_c   10.75
_cell_angle_alpha   17.05
_cell_angle_beta   17.05
_cell_angle_gamma   17.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAuBr2
_chemical_formula_sum   'Ta1 Au1 Br2'
_cell_volume   93.28
_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  Ta3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.89  1.0
  Br  Br1  1  0.0  0.0  0.65  1.0
  Br  Br2  1  0.0  0.0  0.13  1.0

data_TaAuBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   3.19
_cell_length_c   10.75
_cell_angle_alpha   90.0
_cell_angle_beta   99.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaAuBr2
_chemical_formula_sum   'Ta2 Au2 Br4'
_cell_volume   186.55
_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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Au  Au1  2  0.0  0.0  0.11  1.0
  Br  Br2  2  0.0  0.0  0.35  1.0
  Br  Br3  2  0.0  0.0  0.87  1.0

Ta Au Br Br