data_NaPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPt2Se
_chemical_formula_sum   'Na1 Pt2 Se1'
_cell_volume   76.38
_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  0.8  1.0
  Pt  Pt1  1  0.74  0.74  0.27  1.0
  Pt  Pt2  1  0.0  0.0  0.66  1.0
  Se  Se3  1  0.74  0.74  0.73  1.0

data_NaPt2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaPt2Se
_chemical_formula_sum   'Na2 Pt4 Se2'
_cell_volume   152.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.8  1.0
  Pt  Pt1  2  0.0  0.0  0.66  1.0
  Pt  Pt2  2  0.24  0.5  0.27  1.0
  Se  Se3  2  0.24  0.5  0.73  1.0

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