data_Mg5Cr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21
_cell_length_b   8.21
_cell_length_c   8.21
_cell_angle_alpha   96.33
_cell_angle_beta   96.33
_cell_angle_gamma   141.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Cr3
_chemical_formula_sum   'Mg10 Cr6'
_cell_volume   327.4
_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  Mg6  1  0.48  0.0  0.36  1.0
  Mg  Mg7  1  0.0  0.48  0.36  1.0
  Mg  Mg8  1  0.82  0.49  0.0  1.0
  Mg  Mg9  1  0.66  0.99  0.73  1.0
  Mg  Mg10  1  0.82  0.47  0.73  1.0
  Mg  Mg11  1  0.66  0.01  0.0  1.0
  Mg  Mg12  1  0.01  0.3  0.0  1.0
  Mg  Mg13  1  0.47  0.18  0.73  1.0
  Mg  Mg14  1  0.47  0.82  0.0  1.0
  Mg  Mg15  1  0.01  0.66  0.73  1.0
  Cr  Cr0  1  0.0  0.0  0.09  1.0
  Cr  Cr1  1  0.0  0.0  0.36  1.0
  Cr  Cr2  1  0.88  0.6  0.0  1.0
  Cr  Cr3  1  0.6  0.88  0.73  1.0
  Cr  Cr4  1  0.36  0.88  0.0  1.0
  Cr  Cr5  1  0.12  0.6  0.73  1.0

data_Mg5Cr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.45
_cell_length_b   8.21
_cell_length_c   8.21
_cell_angle_alpha   83.67
_cell_angle_beta   70.61
_cell_angle_gamma   70.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Cr3
_chemical_formula_sum   'Mg10 Cr6'
_cell_volume   327.4
_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  0.0  0.48  0.64  1.0
  Mg  Mg1  1  0.01  0.65  0.0  1.0
  Mg  Mg2  1  0.18  0.29  0.27  1.0
  Mg  Mg3  1  0.3  0.71  0.0  1.0
  Mg  Mg4  1  0.47  0.35  0.27  1.0
  Mg  Mg5  1  0.48  0.52  0.64  1.0
  Mg  Mg6  1  0.49  0.33  0.0  1.0
  Mg  Mg7  1  0.66  0.35  0.27  1.0
  Mg  Mg8  1  0.82  0.65  0.0  1.0
  Mg  Mg9  1  0.99  0.67  0.27  1.0
  Cr  Cr10  1  0.0  0.0  0.64  1.0
  Cr  Cr11  1  0.0  0.0  0.91  1.0
  Cr  Cr12  1  0.6  0.28  0.0  1.0
  Cr  Cr13  1  0.6  0.52  0.27  1.0
  Cr  Cr14  1  0.88  0.48  0.0  1.0
  Cr  Cr15  1  0.88  0.72  0.27  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr Cr Cr Cr Cr Cr