data_Mg2ScCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   4.97
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   99.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScCl
_chemical_formula_sum   'Mg2 Sc1 Cl1'
_cell_volume   94.6
_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  Mg1  1  1.0  0.48  0.21  1.0
  Mg  Mg2  1  0.07  0.0  0.56  1.0
  Sc  Sc3  1  0.7  0.48  0.19  1.0
  Cl  Cl0  1  0.71  0.0  0.82  1.0

data_Mg2ScCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.97
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   99.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScCl
_chemical_formula_sum   'Mg2 Sc1 Cl1'
_cell_volume   94.6
_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  0.07  0.0  0.56  1.0
  Mg  Mg1  1  1.0  0.48  0.21  1.0
  Sc  Sc2  1  0.7  0.48  0.19  1.0
  Cl  Cl3  1  0.71  0.0  0.82  1.0

Mg Mg Sc Cl