data_Mg2CrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.21
_cell_length_b   10.21
_cell_length_c   10.21
_cell_angle_alpha   17.18
_cell_angle_beta   17.18
_cell_angle_gamma   17.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CrCl
_chemical_formula_sum   'Mg2 Cr1 Cl1'
_cell_volume   81.12
_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  0.5  1.0
  Mg  Mg3  1  0.0  0.0  0.75  1.0
  Cr  Cr1  1  0.0  0.0  0.84  1.0
  Cl  Cl0  1  0.0  0.0  0.19  1.0

data_Mg2CrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   3.05
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   99.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2CrCl
_chemical_formula_sum   'Mg4 Cr2 Cl2'
_cell_volume   162.24
_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  0.25  1.0
  Mg  Mg1  2  0.0  0.0  0.5  1.0
  Cr  Cr2  2  0.0  0.0  0.16  1.0
  Cl  Cl3  2  0.0  0.0  0.81  1.0

Mg Mg Cr Cl
Mg Mg Cr Cl 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 