data_Mg3Cr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Cr2
_chemical_formula_sum   'Mg3 Cr2'
_cell_volume   111.12
_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  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.36  0.36  0.72  1.0
  Mg  Mg4  1  0.0  0.72  0.06  1.0
  Cr  Cr0  1  0.36  0.36  0.78  1.0
  Cr  Cr1  1  0.0  0.72  1.0  1.0

data_Mg3Cr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Cr2
_chemical_formula_sum   'Mg3 Cr2'
_cell_volume   111.12
_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  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.72  0.06  1.0
  Mg  Mg2  1  0.36  0.36  0.72  1.0
  Cr  Cr3  1  0.0  0.72  1.0  1.0
  Cr  Cr4  1  0.36  0.36  0.78  1.0

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