data_[Ca14In2N4]
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 [Cmmm]
_cell_length_a [9.0005]
_cell_length_b [12.6817]
_cell_length_c [4.7638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca7InN2]
_chemical_formula_sum '[Ca14 In2 N4]'
_cell_volume [543.7462]
_cell_formula_units_Z [2]
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  0.1730  0.1425  0.5000  1
  Ca  Ca1  4  0.0000  0.2996  0.0000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  In  In3  2  0.0000  0.0000  0.0000  1
  N  N4  4  0.0000  0.2927  0.5000  1
]