data_[Nd8Mg4Mn4Se20]
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
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1148]
_cell_length_b [17.4567]
_cell_length_c [12.0993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2MgMnSe5]
_chemical_formula_sum '[Nd8 Mg4 Mn4 Se20]'
_cell_volume [869.0989]
_cell_formula_units_Z [4]
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  4  0.0000  0.1135  0.6869  1.0
  Nd  Nd1  4  0.0000  0.1297  0.3037  1.0
  Mg  Mg2  4  0.0000  0.2050  0.0146  1.0
  Mn  Mn3  4  0.0000  0.4361  0.4570  1.0
  Se  Se4  4  0.0000  0.0485  0.0671  1.0
  Se  Se5  4  0.0000  0.2871  0.6653  1.0
  Se  Se6  4  0.0000  0.3090  0.3522  1.0
  Se  Se7  4  0.0000  0.3566  0.9999  1.0
  Se  Se8  4  0.0000  0.4983  0.7772  1.0
]