data_[Fe1Te2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.0199]
_cell_length_b [3.3491]
_cell_length_c [7.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [FeTe2Br]
_chemical_formula_sum '[Fe1 Te2 Br1]'
_cell_volume [139.1518]
_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  0.6594  0.5000  0.1722  1
  Te  Te1  1  0.3276  0.5000  0.8921  1
  Te  Te2  1  0.9038  0.0000  0.0170  1
  Br  Br3  1  0.6091  0.0000  0.4188  1
]