data_Mg2ZrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   146.32
_cell_angle_beta   134.1
_cell_angle_gamma   58.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrMo
_chemical_formula_sum   'Mg2 Zr1 Mo1'
_cell_volume   78.71
_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  0.69  0.0  0.73  1.0
  Mg  Mg1  1  0.0  0.28  0.38  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.11  1.0

data_Mg2ZrMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.55
_cell_length_c   5.84
_cell_angle_alpha   112.95
_cell_angle_beta   106.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrMo
_chemical_formula_sum   'Mg2 Zr1 Mo1'
_cell_volume   78.71
_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  0.62  0.9  0.9  1.0
  Mg  Mg1  1  0.96  0.27  0.96  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.89  0.89  0.89  1.0

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