data_[Nd6P2Se2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5354]
_cell_length_b [4.1128]
_cell_length_c [10.1638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd3PSeCl]
_chemical_formula_sum '[Nd6 P2 Se2 Cl2]'
_cell_volume [356.4457]
_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  2  0.1335  0.7500  0.8670  1
  Nd  Nd1  2  0.3425  0.2500  0.5802  1
  Nd  Nd2  2  0.3882  0.2500  0.1424  1
  P  P3  2  0.3709  0.2500  0.8584  1
  Se  Se4  2  0.1273  0.7500  0.1598  1
  Cl  Cl5  2  0.1173  0.7500  0.5862  1
]