data_Ca2NbIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   147.26
_cell_angle_beta   130.09
_cell_angle_gamma   60.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbIn
_chemical_formula_sum   'Ca2 Nb1 In1'
_cell_volume   102.35
_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
  Ca  Ca0  1  0.0  0.66  0.7  1.0
  Ca  Ca1  1  0.77  0.0  0.72  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.0  0.0  0.43  1.0

data_Ca2NbIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.31
_cell_length_c   6.3
_cell_angle_alpha   114.96
_cell_angle_beta   106.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbIn
_chemical_formula_sum   'Ca2 Nb1 In1'
_cell_volume   102.35
_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
  Ca  Ca0  1  0.05  0.28  0.05  1.0
  Ca  Ca1  1  0.3  0.96  0.96  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.57  0.57  0.57  1.0

Ca Ca Nb In