data_CaTa2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   4.69
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   97.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Ti
_chemical_formula_sum   'Ca1 Ta2 Ti1'
_cell_volume   87.81
_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  0.15  0.0  0.77  1.0
  Ta  Ta1  1  0.89  0.35  0.4  1.0
  Ta  Ta2  1  0.0  0.0  0.58  1.0
  Ti  Ti3  1  0.08  0.35  0.76  1.0

data_CaTa2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.69
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   97.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Ti
_chemical_formula_sum   'Ca1 Ta2 Ti1'
_cell_volume   87.81
_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  0.15  0.0  0.77  1.0
  Ta  Ta1  1  0.0  0.0  0.58  1.0
  Ta  Ta2  1  0.89  0.35  0.4  1.0
  Ti  Ti3  1  0.08  0.35  0.76  1.0

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