data_[Cr1Mo2Se2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1951]
_cell_length_b [3.1951]
_cell_length_c [21.5088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CrMo2(SeS2)2]
_chemical_formula_sum '[Cr1 Mo2 Se2 S4]'
_cell_volume [190.1578]
_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
[
  Cr  Cr0  1  0.0000  0.0000  0.3276  1
  Mo  Mo1  1  0.0000  0.0000  0.9774  1
  Mo  Mo2  1  0.6667  0.3333  0.6540  1
  Se  Se3  1  0.6667  0.3333  0.2542  1
  Se  Se4  1  0.6667  0.3333  0.4010  1
  S  S5  1  0.0000  0.0000  0.5813  1
  S  S6  1  0.0000  0.0000  0.7267  1
  S  S7  1  0.6667  0.3333  0.0501  1
  S  S8  1  0.6667  0.3333  0.9047  1
]