data_[Ba4Sm2Mo2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7543]
_cell_length_b [7.3369]
_cell_length_c [5.9646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba2SmMoN4]
_chemical_formula_sum '[Ba4 Sm2 Mo2 N8]'
_cell_volume [339.3437]
_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  4  0.2487  0.3374  0.4723  1
  Sm  Sm1  2  0.0000  0.8511  0.4879  1
  Mo  Mo2  2  0.0000  0.1505  0.0030  1
  N  N3  4  0.2080  0.2782  0.9398  1
  N  N4  2  0.0000  0.1241  0.3164  1
  N  N5  2  0.0000  0.9148  0.8684  1
]