data_[Nd2Mg2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9854]
_cell_length_b [3.9581]
_cell_length_c [8.7473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdMgCuSe3]
_chemical_formula_sum '[Nd2 Mg2 Cu2 Se6]'
_cell_volume [269.9029]
_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  0.1843  0.2500  0.2461  1.0
  Mg  Mg1  2  0.3393  0.7500  0.8441  1.0
  Cu  Cu2  2  0.0752  0.2500  0.5791  1.0
  Se  Se3  2  0.0985  0.2500  0.8646  1.0
  Se  Se4  2  0.2447  0.7500  0.5184  1.0
  Se  Se5  2  0.4243  0.7500  0.1564  1.0
]