data_[Ti1Te2Mo1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4690]
_cell_length_b [5.4690]
_cell_length_c [4.8286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiTe2MoBr]
_chemical_formula_sum '[Ti1 Te2 Mo1 Br1]'
_cell_volume [144.4214]
_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
[
  Ti  Ti0  1  0.0000  0.0000  0.0000  1
  Te  Te1  2  0.0000  0.5000  0.0000  1
  Mo  Mo2  1  0.5000  0.5000  0.5000  1
  Br  Br3  1  0.0000  0.0000  0.5000  1
]