data_[Nd4Te1P1Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3531]
_cell_length_b [4.2589]
_cell_length_c [7.5657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd4TePSe2]
_chemical_formula_sum '[Nd4 Te1 P1 Se2]'
_cell_volume [223.9014]
_cell_formula_units_Z [1]
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  2  0.2459  0.0000  0.7212  1.0
  Nd  Nd1  2  0.2621  0.5000  0.2762  1.0
  Te  Te2  1  0.5000  0.5000  0.0000  1.0
  P  P3  1  0.5000  0.0000  0.5000  1.0
  Se  Se4  1  0.0000  0.0000  0.0000  1.0
  Se  Se5  1  0.0000  0.5000  0.5000  1.0
]