data_[Te4Pd4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4379]
_cell_length_b [3.7583]
_cell_length_c [9.9484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TePdBr]
_chemical_formula_sum '[Te4 Pd4 Br4]'
_cell_volume [410.1410]
_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  0.0988  0.0000  0.4570  1.0
  Pd  Pd1  4  0.2135  0.5000  0.6524  1.0
  Br  Br2  4  0.1890  0.5000  0.1533  1.0
]