data_MgScCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   3.11
_cell_angle_alpha   92.78
_cell_angle_beta   92.78
_cell_angle_gamma   103.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScCr2
_chemical_formula_sum   'Mg1 Sc1 Cr2'
_cell_volume   73.39
_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
  Sc  Sc3  1  0.06  0.0  0.0  1.0
  Cr  Cr0  1  0.41  0.07  0.55  1.0
  Cr  Cr1  1  0.41  0.93  0.55  1.0

data_MgScCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   103.04
_cell_angle_beta   92.78
_cell_angle_gamma   92.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScCr2
_chemical_formula_sum   'Mg1 Sc1 Cr2'
_cell_volume   73.39
_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
  Sc  Sc1  1  0.0  0.06  0.0  1.0
  Cr  Cr2  1  0.55  0.41  0.07  1.0
  Cr  Cr3  1  0.55  0.41  0.93  1.0

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