data_[Sb16Mo8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6420]
_cell_length_b [6.5527]
_cell_length_c [18.6198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2MoSe]
_chemical_formula_sum '[Sb16 Mo8 Se8]'
_cell_volume [808.0510]
_cell_formula_units_Z [8]
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
[
  Sb  Sb0  4  0.2982  0.6494  0.2729  1
  Sb  Sb1  4  0.2984  0.1005  0.2731  1
  Sb  Sb2  4  0.4249  0.6250  0.4254  1
  Sb  Sb3  4  0.4250  0.1246  0.4256  1
  Mo  Mo4  4  0.1736  0.1245  0.0055  1
  Mo  Mo5  4  0.1739  0.6253  0.0057  1
  Se  Se6  4  0.0873  0.6249  0.6006  1
  Se  Se7  4  0.0875  0.1253  0.6004  1
]