data_[Nb2Co2Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2987]
_cell_length_b [12.3959]
_cell_length_c [7.3042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbCoBr6]
_chemical_formula_sum '[Nb2 Co2 Br12]'
_cell_volume [575.5186]
_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  0.0000  0.5000  0.5000  1
  Co  Co1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.2371  0.1438  0.2368  1
  Br  Br3  4  0.1984  0.5000  0.3024  1
]