data_Mg2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.52
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   92.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AsBr
_chemical_formula_sum   'Mg2 As1 Br1'
_cell_volume   92.14
_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  Mg2  1  0.51  0.76  0.74  1.0
  Mg  Mg3  1  0.87  0.76  0.39  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.69  0.0  0.57  1.0

data_Mg2AsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.67
_cell_length_c   7.14
_cell_angle_alpha   92.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AsBr
_chemical_formula_sum   'Mg2 As1 Br1'
_cell_volume   92.14
_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  0.24  0.13  0.61  1.0
  Mg  Mg1  1  0.24  0.49  0.26  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.31  0.43  1.0

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