data_[Ca16In4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [16.4684]
_cell_length_b [7.0422]
_cell_length_c [6.1918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4InN]
_chemical_formula_sum '[Ca16 In4 N4]'
_cell_volume [710.1089]
_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
[
  Ca  Ca0  8  0.1310  0.2629  0.6297  1.0
  Ca  Ca1  4  0.0000  0.2730  0.0000  1.0
  Ca  Ca2  4  0.1895  0.5000  0.1054  1.0
  In  In3  4  0.1665  0.0000  0.1985  1.0
  N  N4  4  0.0794  0.5000  0.8325  1.0
]