data_NaAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   4.44
_cell_angle_alpha   108.73
_cell_angle_beta   108.73
_cell_angle_gamma   33.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAs2Se
_chemical_formula_sum   'Na1 As2 Se1'
_cell_volume   96.5
_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  Na2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.86  0.0  0.44  1.0
  As  As1  1  0.0  0.0  0.74  1.0
  Se  Se3  1  0.43  0.0  0.09  1.0

data_NaAs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.44
_cell_length_c   6.45
_cell_angle_alpha   108.73
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAs2Se
_chemical_formula_sum   'Na1 As2 Se1'
_cell_volume   96.5
_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
  As  As1  1  0.0  0.44  0.86  1.0
  As  As2  1  0.0  0.74  0.0  1.0
  Se  Se3  1  0.0  0.09  0.43  1.0

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