data_[Co3Mo6Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9022]
_cell_length_b [2.9022]
_cell_length_c [24.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CoMo2Se]
_chemical_formula_sum '[Co3 Mo6 Se3]'
_cell_volume [182.0889]
_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
[
  Co  Co0  3  0.0000  0.0000  0.2501  1
  Mo  Mo1  3  0.0000  0.0000  0.7560  1
  Mo  Mo2  3  0.0000  0.0000  0.9937  1
  Se  Se3  3  0.0000  0.0000  0.5002  1
]