data_Ca2TiCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.59
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   94.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiCu
_chemical_formula_sum   'Ca2 Ti1 Cu1'
_cell_volume   97.8
_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  0.57  0.79  0.22  1.0
  Ca  Ca1  1  0.32  0.79  0.69  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.72  0.0  0.96  1.0

data_Ca2TiCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.59
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   94.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiCu
_chemical_formula_sum   'Ca2 Ti1 Cu1'
_cell_volume   97.8
_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  0.32  0.79  0.69  1.0
  Ca  Ca1  1  0.57  0.79  0.22  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.72  0.0  0.96  1.0

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