data_MgCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   154.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2
_chemical_formula_sum   'Mg2 Cr4'
_cell_volume   85.01
_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  Mg4  1  0.47  0.19  0.35  1.0
  Mg  Mg5  1  0.47  0.81  0.12  1.0
  Cr  Cr0  1  0.47  0.14  0.35  1.0
  Cr  Cr1  1  0.47  0.37  0.35  1.0
  Cr  Cr2  1  0.47  0.63  0.12  1.0
  Cr  Cr3  1  0.47  0.86  0.12  1.0

data_MgCr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.95
_cell_length_b   4.46
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   102.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgCr2
_chemical_formula_sum   'Mg2 Cr4'
_cell_volume   85.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.19  0.38  0.69  1.0
  Cr  Cr1  2  0.14  0.38  0.64  1.0
  Cr  Cr2  2  0.37  0.38  0.87  1.0

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