data_TaAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   5.95
_cell_angle_alpha   98.58
_cell_angle_beta   98.58
_cell_angle_gamma   41.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs2Br
_chemical_formula_sum   'Ta1 As2 Br1'
_cell_volume   88.86
_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  1.0  0.0  0.94  1.0
  As  As0  1  0.37  0.0  0.88  1.0
  As  As1  1  0.63  0.0  1.0  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_TaAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.78
_cell_length_c   5.95
_cell_angle_alpha   98.58
_cell_angle_beta   90.0
_cell_angle_gamma   110.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAs2Br
_chemical_formula_sum   'Ta1 As2 Br1'
_cell_volume   88.86
_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  0.0  0.06  1.0
  As  As1  1  0.0  0.37  0.0  1.0
  As  As2  1  0.0  0.63  0.12  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ta As As Br