data_[Sr4Mo4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6925]
_cell_length_b [3.8244]
_cell_length_c [6.6686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrMoN3]
_chemical_formula_sum '[Sr4 Mo4 N12]'
_cell_volume [313.1571]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  4  0.1173  0.5000  0.3321  1.0
  Mo  Mo1  4  0.1557  0.0000  0.8662  1.0
  N  N2  4  0.0065  0.0000  0.9026  1.0
  N  N3  4  0.1551  0.0000  0.5977  1.0
  N  N4  4  0.1804  0.5000  0.9843  1.0
]