data_Ca2TiGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   133.3
_cell_angle_beta   131.78
_cell_angle_gamma   69.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiGa
_chemical_formula_sum   'Ca2 Ti1 Ga1'
_cell_volume   100.54
_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  0.27  0.0  0.41  1.0
  Ca  Ca1  1  0.0  0.34  0.31  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.0  0.72  1.0

data_Ca2TiGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.69
_cell_length_c   5.74
_cell_angle_alpha   114.11
_cell_angle_beta   113.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiGa
_chemical_formula_sum   'Ca2 Ti1 Ga1'
_cell_volume   100.54
_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  0.41  0.13  1.0
  Ca  Ca1  1  0.66  0.97  0.97  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.72  0.72  1.0

Ca Ca Ti Ga