data_CaSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   4.12
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ti
_chemical_formula_sum   'Ca1 Sc2 Ti1'
_cell_volume   104.52
_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  0.54  1.0
  Sc  Sc1  1  0.67  0.06  0.39  1.0
  Sc  Sc2  1  0.0  0.0  0.1  1.0
  Ti  Ti3  1  0.67  0.06  0.38  1.0

data_CaSc2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.12
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ti
_chemical_formula_sum   'Ca1 Sc2 Ti1'
_cell_volume   104.52
_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  0.54  1.0
  Sc  Sc1  1  0.0  0.0  0.1  1.0
  Sc  Sc2  1  0.67  0.06  0.39  1.0
  Ti  Ti3  1  0.67  0.06  0.38  1.0

Ca Sc Sc Ti