data_Ta2SiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.84
_cell_angle_alpha   104.74
_cell_angle_beta   104.74
_cell_angle_gamma   37.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2SiBr
_chemical_formula_sum   'Ta2 Si1 Br1'
_cell_volume   69.66
_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  0.1  0.0  0.32  1.0
  Ta  Ta3  1  0.61  0.0  0.3  1.0
  Si  Si1  1  0.4  0.0  0.83  1.0
  Br  Br0  1  0.02  0.0  0.21  1.0

data_Ta2SiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.84
_cell_length_c   4.94
_cell_angle_alpha   104.74
_cell_angle_beta   108.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2SiBr
_chemical_formula_sum   'Ta2 Si1 Br1'
_cell_volume   69.66
_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  0.3  0.61  1.0
  Ta  Ta1  1  0.0  0.32  0.1  1.0
  Si  Si2  1  0.0  0.83  0.4  1.0
  Br  Br3  1  0.0  0.21  0.02  1.0

Ta Ta Si Br
Ta Ta Si Br 0 3 o o o 0 1 o o o 0 1 - o o 0 2 o o o 1 2 o o - 1 3 + o o 