data_[Sr12In4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  In  1.7800  1.5500  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8650]
_cell_length_b [7.1016]
_cell_length_c [7.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3InN]
_chemical_formula_sum '[Sr12 In4 N4]'
_cell_volume [686.7229]
_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  8  0.1332  0.2599  0.4717  1.0
  Sr  Sr1  4  0.1686  0.0000  0.0375  1.0
  In  In2  4  0.0785  0.5000  0.9265  1.0
  N  N3  4  0.2256  0.0000  0.3987  1.0
]