data_Mg2ScBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   5.0
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScBr
_chemical_formula_sum   'Mg2 Sc1 Br1'
_cell_volume   95.85
_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  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.65  0.5  0.0  1.0
  Sc  Sc3  1  0.65  0.0  0.9  1.0
  Br  Br0  1  0.0  0.5  0.9  1.0

data_Mg2ScBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.3
_cell_length_b   5.0
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2ScBr
_chemical_formula_sum   'Mg2 Sc1 Br1'
_cell_volume   95.85
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mg  Mg1  1  0.65  0.5  0.0  1.0
  Sc  Sc2  1  0.65  0.0  0.9  1.0
  Br  Br3  1  -0.0  0.5  0.9  1.0

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