data_CaMn2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19
_cell_length_b   9.19
_cell_length_c   9.19
_cell_angle_alpha   18.43
_cell_angle_beta   18.43
_cell_angle_gamma   18.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Nb
_chemical_formula_sum   'Ca1 Mn2 Nb1'
_cell_volume   67.78
_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  0.09  1.0
  Mn  Mn1  1  0.0  0.0  0.6  1.0
  Mn  Mn2  1  0.0  0.0  0.12  1.0
  Nb  Nb3  1  0.0  0.0  0.93  1.0

data_CaMn2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.94
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   100.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMn2Nb
_chemical_formula_sum   'Ca2 Mn4 Nb2'
_cell_volume   135.56
_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  -0.0  0.0  0.91  1.0
  Mn  Mn1  2  -0.0  0.0  0.88  1.0
  Mn  Mn2  2  -0.0  0.0  0.4  1.0
  Nb  Nb3  2  -0.0  0.0  0.07  1.0

Ca Mn Mn Nb