data_[Nd16Bi4Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2653]
_cell_length_b [8.6772]
_cell_length_c [7.3636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd8Bi2Te3]
_chemical_formula_sum '[Nd16 Bi4 Te6]'
_cell_volume [955.1483]
_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  8  0.1137  0.2788  0.3893  1
  Nd  Nd1  4  0.0955  0.5000  0.8774  1
  Nd  Nd2  4  0.1429  0.0000  0.8823  1
  Bi  Bi3  4  0.2451  0.0000  0.3374  1
  Te  Te4  4  0.0000  0.2155  0.0000  1
  Te  Te5  2  0.0000  0.0000  0.5000  1
]