data_[Sb2Mo4Se4]
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/m]
_cell_length_a [6.7270]
_cell_length_b [3.2813]
_cell_length_c [9.5354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sb(MoSe)2]
_chemical_formula_sum '[Sb2 Mo4 Se4]'
_cell_volume [204.4644]
_cell_formula_units_Z [2]
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  2  0.0058  0.2500  0.3431  1.0
  Mo  Mo1  2  0.1030  0.7500  0.1168  1.0
  Mo  Mo2  2  0.3335  0.7500  0.5151  1.0
  Se  Se3  2  0.2717  0.2500  0.9830  1.0
  Se  Se4  2  0.4907  0.7500  0.2993  1.0
]