data_[Te4As4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4683]
_cell_length_b [7.9440]
_cell_length_c [7.1684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeAsBr]
_chemical_formula_sum '[Te4 As4 Br4]'
_cell_volume [388.2188]
_cell_formula_units_Z [4]
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  4  0.2492  0.1392  0.0411  1
  As  As1  4  0.0132  0.1351  0.2353  1
  Br  Br2  4  0.2354  0.6312  0.9830  1
]