data_NdTeF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTeF
_chemical_formula_sum   'Nd2 Te2 F2'
_cell_volume   135.85
_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  Nd4  1  0.0  0.11  0.14  1.0
  Nd  Nd5  1  0.11  0.0  0.52  1.0
  Te  Te2  1  0.11  0.0  0.9  1.0
  Te  Te3  1  0.0  0.11  0.76  1.0
  F  F0  1  0.0  0.0  0.0  1.0
  F  F1  1  0.11  0.11  0.0  1.0

data_NdTeF
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NdTeF
_chemical_formula_sum   'Nd4 Te4 F4'
_cell_volume   271.7
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.14  1.0
  Nd  Nd1  2  0.11  0.0  0.52  1.0
  Te  Te2  2  0.0  0.0  0.76  1.0
  Te  Te3  2  0.11  0.0  0.9  1.0
  F  F4  4  0.05  0.05  0.0  1.0

Nd Nd Te Te F F
Nd Nd Te Te F F 0 4 o o o 0 5 o o o 1 3 o o o 2 4 o o + 2 5 o o + 2 3 o o o 4 5 o o o 