data_AgPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.11
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   108.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgPbSe2
_chemical_formula_sum   'Ag1 Pb1 Se2'
_cell_volume   96.92
_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
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.03  0.0  0.95  1.0
  Se  Se2  1  0.35  0.05  0.51  1.0
  Se  Se3  1  0.71  0.05  0.38  1.0

data_AgPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.11
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   108.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgPbSe2
_chemical_formula_sum   'Ag1 Pb1 Se2'
_cell_volume   96.92
_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
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.03  0.0  0.95  1.0
  Se  Se2  1  0.35  0.05  0.51  1.0
  Se  Se3  1  0.71  0.05  0.38  1.0

Ag Pb Se Se