data_GaPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   142.7
_cell_angle_beta   142.7
_cell_angle_gamma   53.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPbSe2
_chemical_formula_sum   'Ga1 Pb1 Se2'
_cell_volume   101.84
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.09  0.0  0.91  1.0
  Se  Se2  1  0.0  0.0  0.83  1.0
  Se  Se3  1  0.0  0.09  0.91  1.0

data_GaPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   6.54
_cell_angle_alpha   108.65
_cell_angle_beta   108.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPbSe2
_chemical_formula_sum   'Ga1 Pb1 Se2'
_cell_volume   101.84
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.09  0.0  0.18  1.0
  Se  Se2  1  0.17  0.0  0.17  1.0
  Se  Se3  1  0.18  0.09  0.18  1.0

Ga Pb Se Se