data_[Sm4Ga1Hg1Se2]
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
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1174]
_cell_length_b [4.0859]
_cell_length_c [7.8594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sm4GaHgSe2]
_chemical_formula_sum '[Sm4 Ga1 Hg1 Se2]'
_cell_volume [218.2536]
_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  2  0.2528  0.0000  0.7401  1.0
  Sm  Sm1  2  0.2611  0.5000  0.2663  1.0
  Ga  Ga2  1  0.5000  0.5000  0.0000  1.0
  Hg  Hg3  1  0.0000  0.0000  0.0000  1.0
  Se  Se4  1  0.0000  0.5000  0.5000  1.0
  Se  Se5  1  0.5000  0.0000  0.5000  1.0
]