data_[Sr36Mo12N48]
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/c]
_cell_length_a [17.8132]
_cell_length_b [10.2880]
_cell_length_c [9.8868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3MoN4]
_chemical_formula_sum '[Sr36 Mo12 N48]'
_cell_volume [1794.2944]
_cell_formula_units_Z [12]
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  8  0.0232  0.3388  0.0875  1
  Sr  Sr1  8  0.1533  0.2342  0.5999  1
  Sr  Sr2  8  0.1777  0.1271  0.9549  1
  Sr  Sr3  8  0.1851  0.4657  0.2995  1
  Sr  Sr4  4  0.0000  0.0117  0.7500  1
  Mo  Mo5  8  0.1757  0.1483  0.2880  1
  Mo  Mo6  4  0.0000  0.3340  0.7500  1
  N  N7  8  0.0511  0.2202  0.8782  1
  N  N8  8  0.0654  0.4336  0.6551  1
  N  N9  8  0.0964  0.2534  0.3369  1
  N  N10  8  0.1392  0.0016  0.1899  1
  N  N11  8  0.2345  0.2497  0.1827  1
  N  N12  8  0.2407  0.0945  0.4441  1
]