data_[Nd4In4Ga4Se12]
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
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6263]
_cell_length_b [13.5431]
_cell_length_c [11.2790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdInGaSe3]
_chemical_formula_sum '[Nd4 In4 Ga4 Se12]'
_cell_volume [706.6747]
_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  0.5000  0.0000  1
  In  In1  4  0.0000  0.2465  0.2500  1
  Ga  Ga2  4  0.0000  0.0177  0.7500  1
  Se  Se3  8  0.0000  0.1319  0.5716  1
  Se  Se4  4  0.0000  0.4300  0.7500  1
]