data_CaTi2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   131.11
_cell_angle_beta   131.11
_cell_angle_gamma   71.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Fe
_chemical_formula_sum   'Ca1 Ti2 Fe1'
_cell_volume   71.04
_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
  Ti  Ti2  1  0.0  0.0  0.09  1.0
  Ti  Ti3  1  0.0  0.09  0.04  1.0
  Fe  Fe1  1  0.09  0.0  0.04  1.0

data_CaTi2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.04
_cell_angle_alpha   114.45
_cell_angle_beta   114.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Fe
_chemical_formula_sum   'Ca1 Ti2 Fe1'
_cell_volume   71.04
_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
  Ti  Ti1  1  0.09  0.09  0.09  1.0
  Ti  Ti2  1  0.96  0.04  0.96  1.0
  Fe  Fe3  1  0.04  0.96  0.96  1.0

Ca Ti Ti Fe