data_TaSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Br
_chemical_formula_sum   'Ta1 Si2 Br1'
_cell_volume   68.41
_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  0.95  0.0  0.0  1.0
  Si  Si1  1  0.47  0.97  0.47  1.0
  Si  Si2  1  0.47  0.03  0.47  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaSi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   106.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Br
_chemical_formula_sum   'Ta1 Si2 Br1'
_cell_volume   68.41
_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  0.95  0.0  1.0
  Si  Si1  1  0.47  0.47  0.03  1.0
  Si  Si2  1  0.47  0.47  0.97  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ta Si Si Br