data_TaSiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.09
_cell_length_c   3.02
_cell_angle_alpha   78.77
_cell_angle_beta   76.73
_cell_angle_gamma   24.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSiBr
_chemical_formula_sum   'Ta1 Si1 Br1'
_cell_volume   61.56
_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
  Ta  Ta2  1  0.04  0.22  0.01  1.0
  Si  Si1  1  0.04  0.22  0.12  1.0
  Br  Br0  1  0.04  0.22  0.44  1.0

data_TaSiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.08
_cell_length_b   13.57
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   132.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaSiBr
_chemical_formula_sum   'Ta2 Si2 Br2'
_cell_volume   123.12
_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  0.22  0.0  0.95  1.0
  Si  Si1  2  0.22  0.0  0.84  1.0
  Br  Br2  2  0.22  0.0  0.52  1.0

Ta Si Br