data_[Tm4Th2Zr6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
  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 [5.8182]
_cell_length_b [10.1042]
_cell_length_c [5.8753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2ThZr3N6]
_chemical_formula_sum '[Tm4 Th2 Zr6 N12]'
_cell_volume [326.1561]
_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  0.3331  0.0000  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  Zr  Zr2  4  0.0000  0.1707  0.5000  1
  Zr  Zr3  2  0.0000  0.5000  0.5000  1
  N  N4  8  0.2419  0.3293  0.7355  1
  N  N5  4  0.2467  0.5000  0.2627  1
]