data_[Nd12Te6P4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Te  2.1000  1.4000  1.2933
  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 [19.1680]
_cell_length_b [4.2917]
_cell_length_c [8.8318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Te3P2Br]
_chemical_formula_sum '[Nd12 Te6 P4 Br2]'
_cell_volume [704.1561]
_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  0.0189  0.0000  0.2616  1.0
  Nd  Nd1  4  0.1739  0.5000  0.1232  1.0
  Nd  Nd2  4  0.1758  0.5000  0.5650  1.0
  Te  Te3  4  0.1589  0.0000  0.8360  1.0
  Te  Te4  2  0.0000  0.5000  0.5000  1.0
  P  P5  4  0.1695  0.0000  0.3370  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]