data_[Nd12In2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4395]
_cell_length_b [12.8438]
_cell_length_c [7.4154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6InSe5]
_chemical_formula_sum '[Nd12 In2 Se10]'
_cell_volume [668.5560]
_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  8  0.2465  0.3304  0.7457  1
  Nd  Nd1  4  0.2443  0.5000  0.2509  1
  In  In2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.1641  0.5000  1
  Se  Se4  4  0.0000  0.3329  0.0000  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
]