data_Zr2MnNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   146.11
_cell_angle_beta   128.61
_cell_angle_gamma   62.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnNb
_chemical_formula_sum   'Zr2 Mn1 Nb1'
_cell_volume   73.91
_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
  Zr  Zr2  1  0.0  0.0  0.44  1.0
  Zr  Zr3  1  0.62  0.0  0.6  1.0
  Mn  Mn0  1  0.0  0.0  0.85  1.0
  Nb  Nb1  1  0.0  0.41  0.06  1.0

data_Zr2MnNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.82
_cell_length_c   5.56
_cell_angle_alpha   115.69
_cell_angle_beta   106.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnNb
_chemical_formula_sum   'Zr2 Mn1 Nb1'
_cell_volume   73.91
_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
  Zr  Zr0  1  0.0  0.44  0.44  1.0
  Zr  Zr1  1  0.0  0.6  0.98  1.0
  Mn  Mn2  1  0.0  0.85  0.85  1.0
  Nb  Nb3  1  0.59  0.65  0.65  1.0

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