data_TeAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   4.56
_cell_angle_alpha   107.25
_cell_angle_beta   107.25
_cell_angle_gamma   112.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Br
_chemical_formula_sum   'Te1 As2 Br1'
_cell_volume   100.71
_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
  Te  Te3  1  0.95  0.0  0.0  1.0
  As  As0  1  0.25  0.79  0.93  1.0
  As  As1  1  0.25  0.21  0.93  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_TeAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   5.18
_cell_length_c   5.32
_cell_angle_alpha   111.72
_cell_angle_beta   107.25
_cell_angle_gamma   105.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Br
_chemical_formula_sum   'Te1 As2 Br1'
_cell_volume   100.71
_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
  Te  Te0  1  0.0  0.0  0.95  1.0
  As  As1  1  0.14  0.21  0.47  1.0
  As  As2  1  0.71  0.79  0.04  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Te As As Br