data_[Nd2Se2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3313]
_cell_length_b [5.8127]
_cell_length_c [9.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdSeBr]
_chemical_formula_sum '[Nd2 Se2 Br2]'
_cell_volume [245.4642]
_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  0.3015  0.2500  0.1290  1
  Se  Se1  2  0.2818  0.7500  0.0804  1
  Br  Br2  2  0.1181  0.7500  0.6683  1
]