data_Ca2YNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   5.7
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   100.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YNb
_chemical_formula_sum   'Ca2 Y1 Nb1'
_cell_volume   118.18
_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  0.13  0.85  0.62  1.0
  Ca  Ca1  1  0.08  0.85  0.56  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.11  0.0  0.09  1.0

data_Ca2YNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.7
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   100.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YNb
_chemical_formula_sum   'Ca2 Y1 Nb1'
_cell_volume   118.18
_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  0.08  0.85  0.56  1.0
  Ca  Ca1  1  0.13  0.85  0.62  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.11  0.0  0.09  1.0

Ca Ca Y Nb
Ca Ca Y Nb 0 1 o o o 2 3 o o o 