data_[Ta3Se3N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.6168]
_cell_length_b [20.2720]
_cell_length_c [5.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ta3Se3N]
_chemical_formula_sum '[Ta3 Se3 N1]'
_cell_volume [417.8822]
_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
[
  Ta  Ta0  2  0.7645  0.4310  0.1854  1
  Ta  Ta1  1  0.5480  0.5000  0.5773  1
  Se  Se2  2  0.3858  0.3700  0.4481  1
  Se  Se3  1  0.1817  0.5000  0.9413  1
  N  N4  1  0.9957  0.5000  0.4273  1
]