data_ZrPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   5.28
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   110.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbSe2
_chemical_formula_sum   'Zr1 Pb1 Se2'
_cell_volume   103.47
_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
  Zr  Zr3  1  0.72  0.0  0.08  1.0
  Pb  Pb0  1  0.76  0.64  0.79  1.0
  Se  Se1  1  0.64  0.0  0.05  1.0
  Se  Se2  1  0.71  0.64  0.71  1.0

data_ZrPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   5.28
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   110.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbSe2
_chemical_formula_sum   'Zr1 Pb1 Se2'
_cell_volume   103.47
_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
  Zr  Zr0  1  0.72  0.0  0.08  1.0
  Pb  Pb1  1  0.76  0.64  0.79  1.0
  Se  Se2  1  0.64  0.0  0.05  1.0
  Se  Se3  1  0.71  0.64  0.71  1.0

Zr Pb Se Se
Zr Pb Se Se 0 2 o o o 1 3 o o o 