data_CaTi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.79
_cell_angle_alpha   102.68
_cell_angle_beta   102.68
_cell_angle_gamma   36.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Ni
_chemical_formula_sum   'Ca1 Ti2 Ni1'
_cell_volume   82.82
_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  0.84  0.0  0.67  1.0
  Ti  Ti2  1  0.84  0.0  0.62  1.0
  Ti  Ti3  1  0.43  0.0  0.87  1.0
  Ni  Ni1  1  0.69  0.0  0.93  1.0

data_CaTi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.97
_cell_length_c   5.79
_cell_angle_alpha   102.68
_cell_angle_beta   90.0
_cell_angle_gamma   108.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Ni
_chemical_formula_sum   'Ca1 Ti2 Ni1'
_cell_volume   82.82
_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  0.16  0.33  1.0
  Ti  Ti1  1  0.0  0.16  0.38  1.0
  Ti  Ti2  1  0.0  0.57  0.13  1.0
  Ni  Ni3  1  0.0  0.31  0.07  1.0

Ca Ti Ti Ni
Ca Ti Ti Ni 0 1 o o o 2 3 o o o 