data_[Nd12As10Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3933]
_cell_length_b [12.7966]
_cell_length_c [7.3944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6As5Se]
_chemical_formula_sum '[Nd12 As10 Se2]'
_cell_volume [659.6676]
_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  0.2468  0.3310  0.7474  1
  Nd  Nd1  4  0.2464  0.5000  0.2532  1
  As  As2  4  0.0000  0.1657  0.5000  1
  As  As3  4  0.0000  0.3331  0.0000  1
  As  As4  2  0.0000  0.5000  0.5000  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
]