data_[Sm12Ga4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.4075]
_cell_length_b [14.1588]
_cell_length_c [6.8837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm3GaSe6]
_chemical_formula_sum '[Sm12 Ga4 Se24]'
_cell_volume [1111.8336]
_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
[
  Sm  Sm0  8  0.1836  0.0980  0.0140  1.0
  Sm  Sm1  4  0.0000  0.4023  0.1140  1.0
  Ga  Ga2  4  0.0000  0.2010  0.4782  1.0
  Se  Se3  8  0.1622  0.4677  0.8149  1.0
  Se  Se4  8  0.1670  0.2655  0.3005  1.0
  Se  Se5  4  0.0000  0.0399  0.3337  1.0
  Se  Se6  4  0.0000  0.2187  0.8298  1.0
]