data_[Fe2Te2Br14]
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 [P1]
_cell_length_a [7.0654]
_cell_length_b [9.3155]
_cell_length_c [11.5158]
_cell_angle_alpha [86.2431]
_cell_angle_beta [74.0506]
_cell_angle_gamma [84.4899]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeTeBr7]
_chemical_formula_sum '[Fe2 Te2 Br14]'
_cell_volume [724.7931]
_cell_formula_units_Z [2]
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  0.5035  0.1252  0.1353  1.0
  Fe  Fe1  1  0.7396  0.5704  0.5364  1.0
  Te  Te2  1  0.1821  0.9351  0.5340  1.0
  Te  Te3  1  0.9782  0.4907  0.0942  1.0
  Br  Br4  1  0.0746  0.6244  0.4956  1.0
  Br  Br5  1  0.1085  0.7254  0.1247  1.0
  Br  Br6  1  0.2232  0.4455  0.8920  1.0
  Br  Br7  1  0.2862  0.3244  0.2203  1.0
  Br  Br8  1  0.3213  0.1661  0.5642  1.0
  Br  Br9  1  0.4427  0.0470  0.9642  1.0
  Br  Br10  1  0.4783  0.9249  0.2785  1.0
  Br  Br11  1  0.5240  0.7674  0.6288  1.0
  Br  Br12  1  0.6714  0.5114  0.3551  1.0
  Br  Br13  1  0.6871  0.3739  0.6719  1.0
  Br  Br14  1  0.6995  0.6038  0.0119  1.0
  Br  Br15  1  0.8389  0.1827  0.0892  1.0
  Br  Br16  1  0.9189  0.0471  0.4382  1.0
  Br  Br17  1  0.9624  0.9177  0.7479  1.0
]