data_NdTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.15
_cell_length_b   13.15
_cell_length_c   4.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   161.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTe2Se
_chemical_formula_sum   'Nd2 Te4 Se2'
_cell_volume   239.84
_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  1  0.15  0.33  0.08  1.0
  Nd  Nd1  1  0.15  0.67  0.23  1.0
  Te  Te4  1  0.15  0.99  0.23  1.0
  Te  Te5  1  0.15  0.02  0.08  1.0
  Te  Te6  1  0.15  0.98  0.23  1.0
  Te  Te7  1  0.15  0.01  0.08  1.0
  Se  Se2  1  0.15  0.68  0.23  1.0
  Se  Se3  1  0.15  0.32  0.08  1.0

data_NdTe2Se
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   13.15
_cell_angle_alpha   90.0
_cell_angle_beta   99.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NdTe2Se
_chemical_formula_sum   'Nd2 Te4 Se2'
_cell_volume   239.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.33  0.58  0.83  1.0
  Te  Te1  2  0.01  0.58  0.51  1.0
  Te  Te2  2  0.02  0.58  0.52  1.0
  Se  Se3  2  0.32  0.58  0.82  1.0

Nd Nd Te Te Te Te Se Se
Nd Nd Te Te Te Te Se Se 0 7 o o o 1 6 o o o 2 4 o o o 3 5 o o o 