data_CaIn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   6.01
_cell_angle_alpha   112.45
_cell_angle_beta   112.45
_cell_angle_gamma   59.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Ni
_chemical_formula_sum   'Ca1 In2 Ni1'
_cell_volume   95.74
_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  0.3  0.0  0.43  1.0
  In  In1  1  0.23  0.0  0.85  1.0
  In  In2  1  0.98  0.0  0.35  1.0
  Ni  Ni3  1  0.58  0.0  0.87  1.0

data_CaIn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.54
_cell_length_c   5.99
_cell_angle_alpha   68.04
_cell_angle_beta   67.93
_cell_angle_gamma   60.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Ni
_chemical_formula_sum   'Ca1 In2 Ni1'
_cell_volume   95.74
_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  0.86  0.43  1.0
  In  In1  1  0.0  0.38  0.85  1.0
  In  In2  1  0.0  0.63  0.35  1.0
  Ni  Ni3  1  0.0  0.71  0.87  1.0

Ca In In Ni