data_MgCr2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   4.25
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   100.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Mo
_chemical_formula_sum   'Mg1 Cr2 Mo1'
_cell_volume   56.72
_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  Mg2  1  0.86  0.0  0.52  1.0
  Cr  Cr0  1  0.56  0.0  0.05  1.0
  Cr  Cr1  1  0.75  0.12  0.18  1.0
  Mo  Mo3  1  0.85  0.12  0.94  1.0

data_MgCr2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   4.25
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   100.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Mo
_chemical_formula_sum   'Mg1 Cr2 Mo1'
_cell_volume   56.72
_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  0.86  0.0  0.52  1.0
  Cr  Cr1  1  0.56  0.0  0.05  1.0
  Cr  Cr2  1  0.75  0.12  0.18  1.0
  Mo  Mo3  1  0.85  0.12  0.94  1.0

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