data_MgZr2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.04
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Nb
_chemical_formula_sum   'Mg1 Zr2 Nb1'
_cell_volume   84.42
_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  0.41  1.0
  Zr  Zr2  1  0.0  0.0  0.57  1.0
  Zr  Zr3  1  0.57  0.02  0.67  1.0
  Nb  Nb1  1  0.57  0.02  0.99  1.0

data_MgZr2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.04
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Nb
_chemical_formula_sum   'Mg1 Zr2 Nb1'
_cell_volume   84.42
_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  0.41  1.0
  Zr  Zr1  1  0.0  0.0  0.57  1.0
  Zr  Zr2  1  0.57  0.02  0.67  1.0
  Nb  Nb3  1  0.57  0.02  0.99  1.0

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