data_YMgSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   145.41
_cell_angle_beta   131.32
_cell_angle_gamma   61.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgSc2
_chemical_formula_sum   'Y1 Mg1 Sc2'
_cell_volume   103.75
_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
  Y  Y3  1  0.0  0.58  0.19  1.0
  Mg  Mg0  1  0.0  0.0  0.18  1.0
  Sc  Sc1  1  0.0  0.58  0.2  1.0
  Sc  Sc2  1  0.0  0.0  0.62  1.0

data_YMgSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.16
_cell_length_c   6.26
_cell_angle_alpha   114.34
_cell_angle_beta   107.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgSc2
_chemical_formula_sum   'Y1 Mg1 Sc2'
_cell_volume   103.75
_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
  Y  Y0  1  0.81  0.39  0.39  1.0
  Mg  Mg1  1  0.82  0.82  0.82  1.0
  Sc  Sc2  1  0.38  0.38  0.38  1.0
  Sc  Sc3  1  0.8  0.38  0.38  1.0

Y Mg Sc Sc
Y Mg Sc Sc 0 2 o o o 0 1 o + o 0 3 o + o 1 2 o - o 1 3 o o o 2 3 o + o 