data_KPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.72
_cell_angle_alpha   111.34
_cell_angle_beta   111.34
_cell_angle_gamma   38.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPb2Se
_chemical_formula_sum   'K1 Pb2 Se1'
_cell_volume   139.88
_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
  K  K0  1  0.48  0.0  0.64  1.0
  Pb  Pb1  1  0.98  0.0  0.41  1.0
  Pb  Pb2  1  0.88  0.0  0.85  1.0
  Se  Se3  1  0.82  0.0  0.4  1.0

data_KPb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   6.02
_cell_length_c   6.72
_cell_angle_alpha   111.34
_cell_angle_beta   90.0
_cell_angle_gamma   109.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPb2Se
_chemical_formula_sum   'K1 Pb2 Se1'
_cell_volume   139.88
_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
  K  K0  1  0.0  0.52  0.36  1.0
  Pb  Pb1  1  0.0  0.02  0.59  1.0
  Pb  Pb2  1  0.0  0.12  0.15  1.0
  Se  Se3  1  0.0  0.18  0.6  1.0

K Pb Pb Se