data_[Sm1Cu1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1662]
_cell_length_b [4.1662]
_cell_length_c [6.4858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SmCuSe2]
_chemical_formula_sum '[Sm1 Cu1 Se2]'
_cell_volume [97.4929]
_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  0.4898  1.0
  Cu  Cu1  1  0.3333  0.6667  0.8683  1.0
  Se  Se2  1  0.3333  0.6667  0.2478  1.0
  Se  Se3  1  0.6667  0.3333  0.7681  1.0
]