data_MgZr2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Mo
_chemical_formula_sum   'Mg1 Zr2 Mo1'
_cell_volume   81.19
_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  0.74  1.0
  Zr  Zr2  1  0.0  0.0  0.21  1.0
  Zr  Zr3  1  0.72  0.0  0.44  1.0
  Mo  Mo1  1  0.72  0.0  0.43  1.0

data_MgZr2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Mo
_chemical_formula_sum   'Mg1 Zr2 Mo1'
_cell_volume   81.19
_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  0.74  1.0
  Zr  Zr1  1  0.0  0.0  0.21  1.0
  Zr  Zr2  1  0.72  0.0  0.44  1.0
  Mo  Mo3  1  0.72  0.0  0.43  1.0

Mg Zr Zr Mo
Mg Zr Zr Mo 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o o 0 2 - o o 1 1 o + o 1 1 + o o 1 3 - o o 1 2 - o o 2 3 o o o 