data_Mg2ScB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   152.2
_cell_angle_beta   139.85
_cell_angle_gamma   49.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScB
_chemical_formula_sum   'Mg2 Sc1 B1'
_cell_volume   71.72
_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  0.49  0.0  0.05  1.0
  Mg  Mg2  1  0.0  0.13  0.59  1.0
  Sc  Sc3  1  0.0  0.0  0.64  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Mg2ScB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.26
_cell_length_c   6.21
_cell_angle_alpha   110.08
_cell_angle_beta   103.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScB
_chemical_formula_sum   'Mg2 Sc1 B1'
_cell_volume   71.72
_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  0.41  0.54  0.54  1.0
  Mg  Mg1  1  0.44  0.95  0.44  1.0
  Sc  Sc2  1  0.36  0.36  0.36  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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