data_CaNbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   150.97
_cell_angle_beta   150.97
_cell_angle_gamma   41.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbFe
_chemical_formula_sum   'Ca1 Nb1 Fe1'
_cell_volume   60.91
_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  0.77  1.0
  Nb  Nb2  1  0.0  0.0  0.53  1.0
  Fe  Fe1  1  0.0  0.0  0.56  1.0

data_CaNbFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   110.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNbFe
_chemical_formula_sum   'Ca2 Nb2 Fe2'
_cell_volume   121.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.27  0.5  0.77  1.0
  Nb  Nb1  2  0.03  0.5  0.53  1.0
  Fe  Fe2  2  0.06  0.5  0.56  1.0

Ca Nb Fe
Ca Nb Fe 0 2 o o o 0 1 o o o 1 2 o o o 