data_[Co6Se4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [18.9307]
_cell_length_b [3.4420]
_cell_length_c [13.7561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Co3(SeI)2]
_chemical_formula_sum '[Co6 Se4 I4]'
_cell_volume [896.3428]
_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
[
  Co  Co0  4  0.4337  0.0000  0.8595  1
  Co  Co1  2  0.5000  0.0000  0.0051  1
  Se  Se2  4  0.4132  0.0000  0.4820  1
  I  I3  4  0.3962  0.0000  0.2330  1
]