data_CaNbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.25
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbFe2
_chemical_formula_sum   'Ca1 Nb1 Fe2'
_cell_volume   71.8
_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  0.73  1.0
  Nb  Nb3  1  0.51  0.62  0.02  1.0
  Fe  Fe1  1  0.51  0.62  0.66  1.0
  Fe  Fe2  1  0.0  0.0  0.57  1.0

data_CaNbFe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.25
_cell_length_b   3.02
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaNbFe2
_chemical_formula_sum   'Ca1 Nb1 Fe2'
_cell_volume   71.8
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.73  1.0
  Nb  Nb1  1  0.62  0.5  0.02  1.0
  Fe  Fe2  1  0.0  0.0  0.57  1.0
  Fe  Fe3  1  0.62  0.5  0.66  1.0

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