data_Ca5Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   8.81
_cell_angle_alpha   106.22
_cell_angle_beta   106.22
_cell_angle_gamma   30.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Ti
_chemical_formula_sum   'Ca5 Ti1'
_cell_volume   219.8
_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  0.3  0.0  0.01  1.0
  Ca  Ca1  1  0.52  0.0  0.83  1.0
  Ca  Ca2  1  0.68  0.0  0.97  1.0
  Ca  Ca3  1  0.64  0.0  0.96  1.0
  Ca  Ca4  1  0.15  0.0  0.19  1.0
  Ti  Ti5  1  0.5  0.0  0.96  1.0

data_Ca5Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   7.18
_cell_length_c   8.81
_cell_angle_alpha   106.22
_cell_angle_beta   90.0
_cell_angle_gamma   105.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Ti
_chemical_formula_sum   'Ca5 Ti1'
_cell_volume   219.8
_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  0.32  0.03  1.0
  Ca  Ca1  1  0.0  0.36  0.04  1.0
  Ca  Ca2  1  0.0  0.48  0.17  1.0
  Ca  Ca3  1  0.0  0.7  0.99  1.0
  Ca  Ca4  1  0.0  0.85  0.81  1.0
  Ti  Ti5  1  0.0  0.5  0.04  1.0

Ca Ca Ca Ca Ca Ti