data_[Nb2Cu1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5391]
_cell_length_b [3.5391]
_cell_length_c [13.9093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb2CuSe4]
_chemical_formula_sum '[Nb2 Cu1 Se4]'
_cell_volume [150.8794]
_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  0.0000  0.0000  0.7463  1.0
  Nb  Nb1  1  0.6667  0.3333  0.2511  1.0
  Cu  Cu2  1  0.0000  0.0000  0.9634  1.0
  Se  Se3  1  0.0000  0.0000  0.1314  1.0
  Se  Se4  1  0.0000  0.0000  0.3679  1.0
  Se  Se5  1  0.6667  0.3333  0.6283  1.0
  Se  Se6  1  0.6667  0.3333  0.8677  1.0
]