data_[Nd12Tl2P4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2921]
_cell_length_b [4.1693]
_cell_length_c [9.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6TlP2Br3]
_chemical_formula_sum '[Nd12 Tl2 P4 Br6]'
_cell_volume [699.0127]
_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
[
  Nd  Nd0  4  0.0180  0.0000  0.2607  1.0
  Nd  Nd1  4  0.1669  0.5000  0.1297  1.0
  Nd  Nd2  4  0.1784  0.5000  0.5624  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1699  0.0000  0.3441  1.0
  Br  Br5  4  0.1657  0.0000  0.8358  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]