data_[Ca16Rh2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Rh  2.2800  1.3500  0.7450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3078]
_cell_length_b [8.1595]
_cell_length_c [6.6889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8RhN2]
_chemical_formula_sum '[Ca16 Rh2 N4]'
_cell_volume [722.0041]
_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  0.1084  0.2033  0.7594  1
  Ca  Ca1  4  0.1450  0.5000  0.2407  1
  Ca  Ca2  4  0.1687  0.0000  0.2972  1
  Rh  Rh3  2  0.0000  0.0000  0.0000  1
  N  N4  4  0.1971  0.0000  0.6316  1
]