data_NaIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   140.71
_cell_angle_beta   140.71
_cell_angle_gamma   56.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIn2Se
_chemical_formula_sum   'Na1 In2 Se1'
_cell_volume   104.93
_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
  In  In0  1  0.0  0.16  0.82  1.0
  In  In1  1  0.16  0.0  0.82  1.0
  Se  Se3  1  0.0  0.0  0.64  1.0

data_NaIn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   118.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaIn2Se
_chemical_formula_sum   'Na2 In4 Se2'
_cell_volume   209.86
_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  0.0  1.0
  In  In1  4  0.08  0.08  0.33  1.0
  Se  Se2  2  0.0  0.0  0.36  1.0

Na In In Se
Na In In Se 0 1 o o - 0 3 o o - 0 2 o o - 1 3 o o o 2 3 o o o 