data_MgScBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScBr
_chemical_formula_sum   'Mg1 Sc1 Br1'
_cell_volume   76.58
_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  0.59  1.0
  Sc  Sc2  1  0.0  0.03  0.94  1.0
  Br  Br0  1  0.76  0.01  0.83  1.0

data_MgScBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScBr
_chemical_formula_sum   'Mg1 Sc1 Br1'
_cell_volume   76.58
_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  0.59  1.0
  Sc  Sc1  1  0.0  0.03  0.94  1.0
  Br  Br2  1  0.76  0.01  0.83  1.0

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