data_Ca4Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   99.57
_cell_angle_beta   99.57
_cell_angle_gamma   131.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Nb
_chemical_formula_sum   'Ca4 Nb1'
_cell_volume   168.63
_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  0.2  0.72  0.0  1.0
  Ca  Ca1  1  0.72  0.92  0.0  1.0
  Ca  Ca2  1  0.86  0.33  0.56  1.0
  Ca  Ca3  1  0.33  0.14  0.56  1.0
  Nb  Nb4  1  0.0  0.0  0.0  1.0

data_Ca4Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   80.43
_cell_angle_beta   65.94
_cell_angle_gamma   65.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Nb
_chemical_formula_sum   'Ca4 Nb1'
_cell_volume   168.63
_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  0.14  0.19  0.44  1.0
  Ca  Ca1  1  0.33  0.53  0.44  1.0
  Ca  Ca2  1  0.72  0.47  0.0  1.0
  Ca  Ca3  1  0.92  0.81  0.0  1.0
  Nb  Nb4  1  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Nb
Ca Ca Ca Ca Nb 0 2 - o - 0 4 o + o 0 1 o o o 1 4 + + o 2 3 o o o 