data_[Nb1Co1Se2]
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 [Pm]
_cell_length_a [2.9822]
_cell_length_b [18.9509]
_cell_length_c [4.3248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbCoSe2]
_chemical_formula_sum '[Nb1 Co1 Se2]'
_cell_volume [243.8015]
_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
[
  Nb  Nb0  1  0.3135  0.5000  0.2838  1
  Co  Co1  1  0.9222  0.5000  0.8100  1
  Se  Se2  2  0.8940  0.3958  0.5395  1
]