data_CaNb2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.61
_cell_angle_alpha   106.57
_cell_angle_beta   106.57
_cell_angle_gamma   34.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Co
_chemical_formula_sum   'Ca1 Nb2 Co1'
_cell_volume   80.97
_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  0.28  0.0  0.79  1.0
  Nb  Nb2  1  0.94  0.0  0.26  1.0
  Nb  Nb3  1  0.85  0.0  0.82  1.0
  Co  Co1  1  0.23  0.0  0.51  1.0

data_CaNb2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.14
_cell_length_c   5.61
_cell_angle_alpha   106.57
_cell_angle_beta   90.0
_cell_angle_gamma   107.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Co
_chemical_formula_sum   'Ca1 Nb2 Co1'
_cell_volume   80.97
_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  0.21  1.0
  Nb  Nb1  1  0.0  0.06  0.74  1.0
  Nb  Nb2  1  0.0  0.15  0.18  1.0
  Co  Co3  1  0.0  0.77  0.49  1.0

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