data_FeTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   7.12
_cell_angle_alpha   151.9
_cell_angle_beta   134.88
_cell_angle_gamma   54.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTe2Br
_chemical_formula_sum   'Fe1 Te2 Br1'
_cell_volume   119.68
_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
  Fe  Fe1  1  0.0  0.0  0.27  1.0
  Te  Te2  1  0.0  0.73  0.91  1.0
  Te  Te3  1  0.0  0.0  0.7  1.0
  Br  Br0  1  0.0  0.73  0.14  1.0

data_FeTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.46
_cell_length_c   7.12
_cell_angle_alpha   112.56
_cell_angle_beta   104.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTe2Br
_chemical_formula_sum   'Fe1 Te2 Br1'
_cell_volume   119.68
_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
  Fe  Fe0  1  0.73  0.73  0.73  1.0
  Te  Te1  1  0.09  0.82  0.82  1.0
  Te  Te2  1  0.3  0.3  0.3  1.0
  Br  Br3  1  0.86  0.59  0.59  1.0

Fe Te Te Br
Fe Te Te Br 0 1 o - - 0 3 o - o 0 2 o o o 2 3 o o + 2 3 o - o 