data_FeTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   119.57
_cell_angle_beta   119.57
_cell_angle_gamma   90.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTeBr2
_chemical_formula_sum   'Fe1 Te1 Br2'
_cell_volume   94.36
_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  Fe2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.57  0.0  0.79  1.0
  Br  Br0  1  0.0  0.0  0.58  1.0
  Br  Br1  1  0.0  0.57  0.79  1.0

data_FeTeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   90.75
_cell_angle_beta   119.57
_cell_angle_gamma   119.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTeBr2
_chemical_formula_sum   'Fe1 Te1 Br2'
_cell_volume   94.36
_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  0.0  0.0  0.0  1.0
  Te  Te1  1  0.79  0.57  0.0  1.0
  Br  Br2  1  0.58  0.0  0.0  1.0
  Br  Br3  1  0.79  0.0  0.57  1.0

Fe Te Br Br