data_CaMn2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   3.38
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Nb
_chemical_formula_sum   'Ca1 Mn2 Nb1'
_cell_volume   71.61
_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  0.89  1.0
  Mn  Mn1  1  0.41  0.69  0.73  1.0
  Mn  Mn2  1  0.0  0.0  0.51  1.0
  Nb  Nb3  1  0.41  0.69  0.15  1.0

data_CaMn2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.38
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Nb
_chemical_formula_sum   'Ca1 Mn2 Nb1'
_cell_volume   71.61
_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  0.89  1.0
  Mn  Mn1  1  0.0  0.0  0.51  1.0
  Mn  Mn2  1  0.41  0.69  0.73  1.0
  Nb  Nb3  1  0.41  0.69  0.15  1.0

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