data_[Sm1Ag1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.7337]
_cell_length_b [4.7337]
_cell_length_c [17.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [SmAgSe2]
_chemical_formula_sum '[Sm1 Ag1 Se2]'
_cell_volume [402.5324]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Ag  Ag1  1  0.5000  0.5000  0.5000  1
  Se  Se2  2  0.0000  0.5000  0.4175  1
]