data_CaTiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   37.11
_cell_angle_beta   37.11
_cell_angle_gamma   37.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiNi2
_chemical_formula_sum   'Ca1 Ti1 Ni2'
_cell_volume   83.31
_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  0.8  1.0
  Ti  Ti3  1  0.0  0.0  0.89  1.0
  Ni  Ni1  1  0.0  0.0  0.01  1.0
  Ni  Ni2  1  0.0  0.0  0.85  1.0

data_CaTiNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.99
_cell_length_b   4.04
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   111.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTiNi2
_chemical_formula_sum   'Ca2 Ti2 Ni4'
_cell_volume   166.63
_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
  Ca  Ca0  2  0.0  0.0  0.2  1.0
  Ti  Ti1  2  0.0  0.0  0.11  1.0
  Ni  Ni2  2  0.0  0.0  0.15  1.0
  Ni  Ni3  2  0.0  0.0  0.99  1.0

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