data_CaSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   149.13
_cell_angle_beta   127.39
_cell_angle_gamma   62.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ti
_chemical_formula_sum   'Ca1 Sc2 Ti1'
_cell_volume   104.0
_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  0.0  1.0
  Sc  Sc1  1  0.0  0.82  0.4  1.0
  Sc  Sc2  1  0.69  0.0  0.05  1.0
  Ti  Ti3  1  0.0  0.0  0.45  1.0

data_CaSc2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.64
_cell_length_c   6.36
_cell_angle_alpha   116.31
_cell_angle_beta   105.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ti
_chemical_formula_sum   'Ca1 Sc2 Ti1'
_cell_volume   104.0
_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  0.0  1.0
  Sc  Sc1  1  0.0  0.05  0.35  1.0
  Sc  Sc2  1  0.18  0.58  0.58  1.0
  Ti  Ti3  1  0.0  0.45  0.45  1.0

Ca Sc Sc Ti
Ca Sc Sc Ti 0 2 - o o 1 3 o + o 2 3 + o o 