data_Ta2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   6.89
_cell_angle_alpha   112.52
_cell_angle_beta   112.52
_cell_angle_gamma   43.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AsBr
_chemical_formula_sum   'Ta2 As1 Br1'
_cell_volume   90.22
_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  0.64  0.0  0.31  1.0
  Ta  Ta3  1  0.03  0.0  0.97  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.84  0.0  0.14  1.0

data_Ta2AsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.58
_cell_length_c   6.65
_cell_angle_alpha   73.03
_cell_angle_beta   75.29
_cell_angle_gamma   68.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AsBr
_chemical_formula_sum   'Ta2 As1 Br1'
_cell_volume   90.22
_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  0.06  0.97  1.0
  Ta  Ta1  1  0.0  0.34  0.31  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.7  0.14  1.0

Ta Ta As Br