data_[Tm4Mo8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1040]
_cell_length_b [9.9805]
_cell_length_c [10.1713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tm(MoN2)2]
_chemical_formula_sum '[Tm4 Mo8 N16]'
_cell_volume [315.1043]
_cell_formula_units_Z [4]
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  0.3728  0.2500  1.0
  Mo  Mo1  8  0.0000  0.1185  0.0661  1.0
  N  N2  8  0.0000  0.2337  0.6105  1.0
  N  N3  4  0.0000  0.0600  0.2500  1.0
  N  N4  4  0.0000  0.5000  0.0000  1.0
]