data_ZrMn2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   2.85
_cell_angle_alpha   101.96
_cell_angle_beta   101.96
_cell_angle_gamma   109.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Nb
_chemical_formula_sum   'Zr1 Mn2 Nb1'
_cell_volume   61.43
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.91  0.03  0.33  1.0
  Mn  Mn1  1  0.91  0.97  0.33  1.0
  Nb  Nb2  1  0.85  0.0  0.0  1.0

data_ZrMn2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   109.98
_cell_angle_beta   101.96
_cell_angle_gamma   101.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Nb
_chemical_formula_sum   'Zr1 Mn2 Nb1'
_cell_volume   61.43
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.33  0.91  0.97  1.0
  Mn  Mn2  1  0.33  0.91  0.03  1.0
  Nb  Nb3  1  0.0  0.85  0.0  1.0

Zr Mn Mn Nb