data_[Nd1Mn1Tl2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8426]
_cell_length_b [7.0441]
_cell_length_c [8.0922]
_cell_angle_alpha [89.4583]
_cell_angle_beta [89.4120]
_cell_angle_gamma [86.8774]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdMn(TlCl4)2]
_chemical_formula_sum '[Nd1 Mn1 Tl2 Cl8]'
_cell_volume [389.4270]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Mn  Mn1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.4813  0.4869  0.2325  1.0
  Cl  Cl3  2  0.1692  0.7188  0.9962  1.0
  Cl  Cl4  2  0.2010  0.1148  0.7850  1.0
  Cl  Cl5  2  0.2280  0.6694  0.5058  1.0
  Cl  Cl6  2  0.2343  0.1251  0.2480  1.0
]