data_MgZr2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.76
_cell_angle_alpha   93.72
_cell_angle_beta   93.72
_cell_angle_gamma   33.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Mo
_chemical_formula_sum   'Mg1 Zr2 Mo1'
_cell_volume   81.9
_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  0.24  0.0  0.53  1.0
  Zr  Zr3  1  0.17  0.0  0.22  1.0
  Mo  Mo1  1  0.71  0.0  0.87  1.0

data_MgZr2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.11
_cell_length_c   5.76
_cell_angle_alpha   93.72
_cell_angle_beta   90.0
_cell_angle_gamma   106.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Mo
_chemical_formula_sum   'Mg1 Zr2 Mo1'
_cell_volume   81.9
_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  0.76  0.47  1.0
  Zr  Zr2  1  0.0  0.83  0.78  1.0
  Mo  Mo3  1  0.0  0.29  0.13  1.0

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