data_MgAl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19
_cell_length_b   9.19
_cell_length_c   9.19
_cell_angle_alpha   18.06
_cell_angle_beta   18.06
_cell_angle_gamma   18.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Cr
_chemical_formula_sum   'Mg1 Al2 Cr1'
_cell_volume   65.12
_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  Mg3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.53  1.0
  Al  Al1  1  0.0  0.0  0.58  1.0
  Cr  Cr2  1  0.0  0.0  0.56  1.0

data_MgAl2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   2.88
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   100.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgAl2Cr
_chemical_formula_sum   'Mg2 Al4 Cr2'
_cell_volume   130.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.0  0.0  0.42  1.0
  Al  Al2  2  0.0  0.0  0.47  1.0
  Cr  Cr3  2  0.0  0.0  0.44  1.0

Mg Al Al Cr