data_Mg2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.73
_cell_length_b   11.73
_cell_length_c   11.73
_cell_angle_alpha   164.04
_cell_angle_beta   164.04
_cell_angle_gamma   22.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cr
_chemical_formula_sum   'Mg4 Cr2'
_cell_volume   122.1
_cell_formula_units_Z   2
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  0.63  0.0  0.36  1.0
  Mg  Mg3  1  0.0  0.0  0.89  1.0
  Mg  Mg4  1  0.63  0.0  0.14  1.0
  Mg  Mg5  1  0.0  0.0  0.12  1.0
  Cr  Cr0  1  0.0  0.63  0.75  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0

data_Mg2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   11.73
_cell_angle_alpha   97.98
_cell_angle_beta   97.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cr
_chemical_formula_sum   'Mg4 Cr2'
_cell_volume   122.1
_cell_formula_units_Z   2
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  0.12  0.12  0.12  1.0
  Mg  Mg1  1  0.14  0.51  0.51  1.0
  Mg  Mg2  1  0.36  0.74  0.74  1.0
  Mg  Mg3  1  0.89  0.89  0.89  1.0
  Cr  Cr4  1  0.0  0.0  0.0  1.0
  Cr  Cr5  1  0.12  0.75  0.12  1.0

Mg Mg Mg Mg Cr Cr
Mg Mg Mg Mg Cr Cr 0 1 o o - 0 1 + o o 0 2 o o o 1 5 o o + 2 2 + o + 2 2 o + + 3 4 o - - 3 5 o o o 