data_ZrMn2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Nb
_chemical_formula_sum   'Zr1 Mn2 Nb1'
_cell_volume   60.83
_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  0.56  0.56  0.66  1.0
  Mn  Mn1  1  0.56  0.56  0.62  1.0
  Nb  Nb2  1  0.0  0.0  0.14  1.0

data_ZrMn2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMn2Nb
_chemical_formula_sum   'Zr2 Mn4 Nb2'
_cell_volume   121.67
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.06  0.5  0.62  1.0
  Mn  Mn2  2  0.06  0.5  0.66  1.0
  Nb  Nb3  2  0.0  0.0  0.14  1.0

Zr Mn Mn Nb
Zr Mn Mn Nb 0 3 o o o 1 2 o o o 