data_[Nb2Co4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4354]
_cell_length_b [3.5925]
_cell_length_c [10.0476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbCo2Se3]
_chemical_formula_sum '[Nb2 Co4 Se6]'
_cell_volume [254.9996]
_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
[
  Nb  Nb0  2  0.2222  0.2500  0.7025  1.0
  Co  Co1  2  0.0379  0.2500  0.4288  1.0
  Co  Co2  2  0.4150  0.7500  0.9151  1.0
  Se  Se3  2  0.0722  0.7500  0.8240  1.0
  Se  Se4  2  0.2565  0.7500  0.5044  1.0
  Se  Se5  2  0.4270  0.7500  0.1571  1.0
]