data_Ca2TiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   147.63
_cell_angle_beta   132.83
_cell_angle_gamma   58.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiNb
_chemical_formula_sum   'Ca2 Ti1 Nb1'
_cell_volume   98.56
_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  0.53  0.8  1.0
  Ca  Ca1  1  0.76  0.0  0.72  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.52  1.0

data_Ca2TiNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.06
_cell_length_c   6.33
_cell_angle_alpha   113.58
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiNb
_chemical_formula_sum   'Ca2 Ti1 Nb1'
_cell_volume   98.56
_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  0.72  0.96  1.0
  Ca  Ca1  1  0.47  0.27  0.27  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.0  0.52  0.52  1.0

Ca Ca Ti Nb
Ca Ca Ti Nb 0 2 o + + 0 3 o o o 0 3 o + + 1 2 + o + 1 3 + o o 