data_CaNbIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.32
_cell_angle_alpha   99.79
_cell_angle_beta   99.79
_cell_angle_gamma   34.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbIn2
_chemical_formula_sum   'Ca1 Nb1 In2'
_cell_volume   132.73
_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  0.0  0.0  1.0
  Nb  Nb3  1  0.26  0.0  0.11  1.0
  In  In1  1  0.45  0.0  0.58  1.0
  In  In2  1  0.06  0.0  0.64  1.0

data_CaNbIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   6.1
_cell_length_c   6.32
_cell_angle_alpha   99.79
_cell_angle_beta   90.0
_cell_angle_gamma   107.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbIn2
_chemical_formula_sum   'Ca1 Nb1 In2'
_cell_volume   132.73
_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  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.74  0.89  1.0
  In  In2  1  0.0  0.55  0.42  1.0
  In  In3  1  0.0  0.94  0.36  1.0

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