data_MgSc2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   137.42
_cell_angle_beta   137.42
_cell_angle_gamma   61.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Si
_chemical_formula_sum   'Mg1 Sc2 Si1'
_cell_volume   80.31
_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  0.04  0.0  0.41  1.0
  Sc  Sc2  1  0.0  0.0  0.82  1.0
  Si  Si3  1  0.0  0.04  0.41  1.0

data_MgSc2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.62
_cell_angle_alpha   111.29
_cell_angle_beta   111.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Si
_chemical_formula_sum   'Mg1 Sc2 Si1'
_cell_volume   80.31
_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  0.18  0.0  0.18  1.0
  Sc  Sc2  1  0.59  0.0  0.63  1.0
  Si  Si3  1  0.63  0.04  0.63  1.0

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