data_[Tm4Hf2Zr6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7032]
_cell_length_b [9.8700]
_cell_length_c [5.7251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2HfZr3N6]
_chemical_formula_sum '[Tm4 Hf2 Zr6 N12]'
_cell_volume [304.1705]
_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
[
  Tm  Tm0  4  0.0000  0.3333  0.0000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr2  4  0.0000  0.1677  0.5000  1.0
  Zr  Zr3  2  0.0000  0.5000  0.5000  1.0
  N  N4  8  0.2449  0.1619  0.2496  1.0
  N  N5  4  0.2393  0.0000  0.7471  1.0
]