data_[Ba2Np2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Np  1.3600  1.7500  1.0000
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9273]
_cell_length_b [4.1974]
_cell_length_c [9.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaNpCuSe3]
_chemical_formula_sum '[Ba2 Np2 Cu2 Se6]'
_cell_volume [336.0465]
_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
[
  Ba  Ba0  2  0.1912  0.7500  0.2415  1
  Np  Np1  2  0.3277  0.2500  0.8409  1
  Cu  Cu2  2  0.0806  0.7500  0.5885  1
  Se  Se3  2  0.1088  0.7500  0.8618  1
  Se  Se4  2  0.2096  0.2500  0.5221  1
  Se  Se5  2  0.4476  0.2500  0.1650  1
]