data_InPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   122.33
_cell_angle_beta   117.67
_cell_angle_gamma   90.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPbSe2
_chemical_formula_sum   'In1 Pb1 Se2'
_cell_volume   102.53
_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
  In  In0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.72  1.0
  Se  Se2  1  0.0  0.72  0.9  1.0
  Se  Se3  1  0.54  0.0  0.82  1.0

data_InPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.07
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   62.33
_cell_angle_beta   61.17
_cell_angle_gamma   61.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPbSe2
_chemical_formula_sum   'In1 Pb1 Se2'
_cell_volume   102.53
_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
  In  In0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.72  1.0
  Se  Se2  1  0.0  0.46  0.82  1.0
  Se  Se3  1  0.72  -0.0  0.18  1.0

In Pb Se Se
In Pb Se Se 0 2 o - - 0 1 o o - 0 3 - o - 1 3 o o o 1 3 - o o 