data_[Ca6Tm2Hf4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7912]
_cell_length_b [10.0355]
_cell_length_c [5.9539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3TmHf2N6]
_chemical_formula_sum '[Ca6 Tm2 Hf4 N12]'
_cell_volume [327.2446]
_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  4  0.0000  0.1666  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Tm  Tm2  2  0.0000  0.0000  0.0000  1.0
  Hf  Hf3  4  0.0000  0.3330  0.0000  1.0
  N  N4  8  0.2462  0.1740  0.2161  1.0
  N  N5  4  0.2243  0.5000  0.2172  1.0
]