data_Ca5Nb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Nb3
_chemical_formula_sum   'Ca5 Nb3'
_cell_volume   232.77
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.2  0.21  0.0  1.0
  Ca  Ca2  1  0.2  0.79  0.0  1.0
  Ca  Ca3  1  0.39  0.11  0.38  1.0
  Ca  Ca4  1  0.39  0.89  0.38  1.0
  Nb  Nb5  1  0.39  0.0  0.0  1.0
  Nb  Nb6  1  0.77  0.0  0.38  1.0
  Nb  Nb7  1  0.02  0.0  0.38  1.0

data_Ca5Nb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.75
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   103.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Nb3
_chemical_formula_sum   'Ca5 Nb3'
_cell_volume   232.77
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.2  0.21  1.0
  Ca  Ca2  1  0.0  0.2  0.79  1.0
  Ca  Ca3  1  0.38  0.39  0.11  1.0
  Ca  Ca4  1  0.38  0.39  0.89  1.0
  Nb  Nb5  1  0.0  0.39  0.0  1.0
  Nb  Nb6  1  0.38  0.02  0.0  1.0
  Nb  Nb7  1  0.38  0.77  0.0  1.0

Ca Ca Ca Ca Ca Nb Nb Nb