data_NaCaIn2
_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   144.18
_cell_angle_beta   130.26
_cell_angle_gamma   62.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaIn2
_chemical_formula_sum   'Na1 Ca1 In2'
_cell_volume   116.11
_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  Na3  1  0.0  0.0  0.31  1.0
  Ca  Ca0  1  0.0  0.69  0.92  1.0
  In  In1  1  0.0  0.0  0.2  1.0
  In  In2  1  0.97  0.0  0.51  1.0

data_NaCaIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   5.39
_cell_length_c   6.41
_cell_angle_alpha   114.87
_cell_angle_beta   107.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaIn2
_chemical_formula_sum   'Na1 Ca1 In2'
_cell_volume   116.11
_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  0.69  0.69  0.69  1.0
  Ca  Ca1  1  0.08  0.78  0.78  1.0
  In  In2  1  0.46  0.49  0.46  1.0
  In  In3  1  0.8  0.8  0.8  1.0

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