data_[Mo3Pt6Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Pt  2.2800  1.3500  0.8050
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9341]
_cell_length_b [2.9341]
_cell_length_c [28.1766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MoPt2Br]
_chemical_formula_sum '[Mo3 Pt6 Br3]'
_cell_volume [210.0663]
_cell_formula_units_Z [3]
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
[
  Mo  Mo0  3  0.0000  0.0000  0.2511  1
  Pt  Pt1  3  0.0000  0.0000  0.7415  1
  Pt  Pt2  3  0.0000  0.0000  0.9933  1
  Br  Br3  3  0.0000  0.0000  0.5140  1
]