data_NaPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   7.03
_cell_angle_alpha   105.12
_cell_angle_beta   105.12
_cell_angle_gamma   59.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPtSe2
_chemical_formula_sum   'Na1 Pt1 Se2'
_cell_volume   88.36
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.35  0.0  0.36  1.0
  Se  Se2  1  0.62  0.0  0.06  1.0
  Se  Se3  1  0.08  0.0  0.65  1.0

data_NaPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.92
_cell_length_c   7.03
_cell_angle_alpha   105.12
_cell_angle_beta   90.0
_cell_angle_gamma   119.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPtSe2
_chemical_formula_sum   'Na1 Pt1 Se2'
_cell_volume   88.36
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.65  0.64  1.0
  Se  Se2  1  0.0  0.38  0.94  1.0
  Se  Se3  1  0.0  0.92  0.35  1.0

Na Pt Se Se
Na Pt Se Se 0 2 - o o 0 1 o o o 0 3 o o - 1 3 o o o 1 3 + o o 1 2 o o o 