data_[As1Pb1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.3628]
_cell_length_b [5.7874]
_cell_length_c [4.5266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [AsPbSe2]
_chemical_formula_sum '[As1 Pb1 Se2]'
_cell_volume [114.2920]
_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
[
  As  As0  1  0.0000  0.0000  0.7045  1
  Pb  Pb1  1  0.5000  0.5000  0.1779  1
  Se  Se2  1  0.0000  0.5000  0.6312  1
  Se  Se3  1  0.5000  0.0000  0.9865  1
]