data_Mg2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   4.83
_cell_angle_alpha   90.27
_cell_angle_beta   90.27
_cell_angle_gamma   33.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2GeBr
_chemical_formula_sum   'Mg2 Ge1 Br1'
_cell_volume   87.64
_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  0.79  0.0  0.26  1.0
  Mg  Mg3  1  0.19  0.0  0.78  1.0
  Ge  Ge1  1  0.79  0.0  0.2  1.0
  Br  Br0  1  0.56  0.0  0.83  1.0

data_Mg2GeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.83
_cell_length_c   5.72
_cell_angle_alpha   90.27
_cell_angle_beta   106.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2GeBr
_chemical_formula_sum   'Mg2 Ge1 Br1'
_cell_volume   87.64
_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  0.26  0.79  1.0
  Mg  Mg1  1  0.0  0.78  0.19  1.0
  Ge  Ge2  1  0.0  0.2  0.79  1.0
  Br  Br3  1  0.0  0.83  0.56  1.0

Mg Mg Ge Br
Mg Mg Ge Br 0 2 o o o 0 3 o o - 1 3 o o o 2 3 o o - 