data_[H2Pb2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0259]
_cell_length_b [6.0387]
_cell_length_c [6.3835]
_cell_angle_alpha [99.7849]
_cell_angle_beta [95.2099]
_cell_angle_gamma [114.8994]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HPbSe2]
_chemical_formula_sum '[H2 Pb2 Se4]'
_cell_volume [204.1766]
_cell_formula_units_Z [2]
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
[
  H  H0  2  0.2833  0.8932  0.3583  1.0
  Pb  Pb1  2  0.2871  0.6223  0.8209  1.0
  Se  Se2  2  0.1700  0.0674  0.8990  1.0
  Se  Se3  2  0.2812  0.6441  0.2998  1.0
]