data_[Nd2Mn2Tl2Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1933]
_cell_length_b [4.3087]
_cell_length_c [9.8172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdMnTlSe3]
_chemical_formula_sum '[Nd2 Mn2 Tl2 Se6]'
_cell_volume [376.2781]
_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  2  0.3333  0.7500  0.8535  1.0
  Mn  Mn1  2  0.0835  0.2500  0.6071  1.0
  Tl  Tl2  2  0.1982  0.2500  0.2144  1.0
  Se  Se3  2  0.1109  0.2500  0.8653  1.0
  Se  Se4  2  0.1985  0.7500  0.5308  1.0
  Se  Se5  2  0.4498  0.7500  0.1614  1.0
]