data_MgZr2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.83
_cell_angle_alpha   97.47
_cell_angle_beta   97.47
_cell_angle_gamma   32.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Nb
_chemical_formula_sum   'Mg1 Zr2 Nb1'
_cell_volume   85.97
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.42  0.0  0.52  1.0
  Zr  Zr3  1  0.85  0.0  0.26  1.0
  Nb  Nb1  1  0.63  0.0  0.89  1.0

data_MgZr2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.24
_cell_length_c   5.83
_cell_angle_alpha   97.47
_cell_angle_beta   90.0
_cell_angle_gamma   106.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Nb
_chemical_formula_sum   'Mg1 Zr2 Nb1'
_cell_volume   85.97
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.15  0.74  1.0
  Zr  Zr2  1  0.0  0.58  0.48  1.0
  Nb  Nb3  1  0.0  0.37  0.11  1.0

Mg Zr Zr Nb
Mg Zr Zr Nb 0 3 - o - 0 2 - o o 1 3 o o o 2 3 o o - 