data_[Nd12Bi4Te6As2]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7487]
_cell_length_b [4.4809]
_cell_length_c [9.0533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Bi2Te3As]
_chemical_formula_sum '[Nd12 Bi4 Te6 As2]'
_cell_volume [779.4594]
_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  0.0009  0.0000  0.7749  1.0
  Nd  Nd1  4  0.1534  0.5000  0.0777  1.0
  Nd  Nd2  4  0.1648  0.5000  0.5820  1.0
  Bi  Bi3  4  0.1668  0.0000  0.3336  1.0
  Te  Te4  4  0.1707  0.0000  0.8369  1.0
  Te  Te5  2  0.0000  0.5000  0.5000  1.0
  As  As6  2  0.0000  0.5000  0.0000  1.0
]