data_MgCr2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   3.12
_cell_angle_alpha   91.82
_cell_angle_beta   91.82
_cell_angle_gamma   103.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Sb
_chemical_formula_sum   'Mg1 Cr2 Sb1'
_cell_volume   70.76
_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
  Cr  Cr0  1  0.42  0.9  0.56  1.0
  Cr  Cr1  1  0.42  0.1  0.56  1.0
  Sb  Sb3  1  1.0  0.0  0.0  1.0

data_MgCr2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   103.32
_cell_angle_beta   91.82
_cell_angle_gamma   91.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Sb
_chemical_formula_sum   'Mg1 Cr2 Sb1'
_cell_volume   70.76
_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
  Cr  Cr1  1  0.56  0.42  0.1  1.0
  Cr  Cr2  1  0.56  0.42  0.9  1.0
  Sb  Sb3  1  0.0  1.0  0.0  1.0

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