data_MgSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.56
_cell_angle_alpha   100.65
_cell_angle_beta   100.65
_cell_angle_gamma   33.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc3
_chemical_formula_sum   'Mg1 Sc3'
_cell_volume   97.22
_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  0.87  0.0  0.42  1.0
  Sc  Sc2  1  0.92  0.0  0.04  1.0
  Sc  Sc3  1  0.9  0.0  0.73  1.0

data_MgSc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.56
_cell_length_c   5.67
_cell_angle_alpha   100.65
_cell_angle_beta   106.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc3
_chemical_formula_sum   'Mg1 Sc3'
_cell_volume   97.22
_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  0.04  0.92  1.0
  Sc  Sc2  1  0.0  0.42  0.87  1.0
  Sc  Sc3  1  0.0  0.73  0.9  1.0

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