data_Ca2ScTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   149.54
_cell_angle_beta   127.88
_cell_angle_gamma   61.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScTi
_chemical_formula_sum   'Ca2 Sc1 Ti1'
_cell_volume   117.9
_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  0.21  1.0
  Ca  Ca1  1  0.75  0.0  0.97  1.0
  Sc  Sc2  1  0.0  0.0  0.09  1.0
  Ti  Ti3  1  0.0  0.93  0.65  1.0

data_Ca2ScTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   5.86
_cell_length_c   6.67
_cell_angle_alpha   116.06
_cell_angle_beta   105.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScTi
_chemical_formula_sum   'Ca2 Sc1 Ti1'
_cell_volume   117.9
_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  0.21  0.21  1.0
  Ca  Ca1  1  0.0  0.97  0.22  1.0
  Sc  Sc2  1  0.0  0.09  0.09  1.0
  Ti  Ti3  1  0.07  0.72  0.72  1.0

Ca Ca Sc Ti