data_NaCa2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2In
_chemical_formula_sum   'Na1 Ca2 In1'
_cell_volume   127.14
_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  0.0  1.0
  Ca  Ca0  1  0.0  0.78  0.05  1.0
  Ca  Ca1  1  0.78  0.0  0.05  1.0
  In  In2  1  0.78  0.78  0.0  1.0

data_NaCa2In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.87
_cell_length_b   7.87
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCa2In
_chemical_formula_sum   'Na2 Ca4 In2'
_cell_volume   254.28
_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
  Ca  Ca1  4  0.39  0.39  0.05  1.0
  In  In2  2  0.28  0.5  0.0  1.0

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