data_Na2TaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   6.37
_cell_angle_alpha   95.8
_cell_angle_beta   95.8
_cell_angle_gamma   30.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaIn
_chemical_formula_sum   'Na2 Ta1 In1'
_cell_volume   95.48
_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  Na1  1  0.39  0.0  0.1  1.0
  Na  Na2  1  0.74  0.0  0.56  1.0
  Ta  Ta3  1  0.97  0.0  0.42  1.0
  In  In0  1  0.14  0.0  0.42  1.0

data_Na2TaIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.44
_cell_length_c   6.37
_cell_angle_alpha   95.8
_cell_angle_beta   90.0
_cell_angle_gamma   105.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaIn
_chemical_formula_sum   'Na2 Ta1 In1'
_cell_volume   95.48
_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  0.26  0.44  1.0
  Na  Na1  1  0.0  0.61  0.9  1.0
  Ta  Ta2  1  0.0  0.03  0.58  1.0
  In  In3  1  0.0  0.86  0.58  1.0

Na Na Ta In
Na Na Ta In 0 3 o o o 0 0 + - o 0 2 - o o 0 1 o o o 1 2 o o o 2 3 + o o 