data_[Ca3Sb1N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9976]
_cell_length_b [3.5792]
_cell_length_c [20.3133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca3SbN3]
_chemical_formula_sum '[Ca3 Sb1 N3]'
_cell_volume [436.0659]
_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
[
  Ca  Ca0  1  0.2673  0.0000  0.4922  1
  Ca  Ca1  1  0.4909  0.0000  0.6415  1
  Ca  Ca2  1  0.6572  0.0000  0.3799  1
  Sb  Sb3  1  0.7256  0.5000  0.5087  1
  N  N4  1  0.4368  0.5000  0.5754  1
  N  N5  1  0.4923  0.5000  0.4306  1
  N  N6  1  0.8857  0.0000  0.4715  1
]