data_MgGe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   151.36
_cell_angle_beta   149.28
_cell_angle_gamma   42.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGe2Br
_chemical_formula_sum   'Mg1 Ge2 Br1'
_cell_volume   93.11
_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  Mg3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.86  1.0
  Ge  Ge2  1  0.0  0.0  0.65  1.0
  Br  Br0  1  0.0  0.0  0.76  1.0

data_MgGe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.84
_cell_length_c   7.25
_cell_angle_alpha   105.36
_cell_angle_beta   104.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGe2Br
_chemical_formula_sum   'Mg1 Ge2 Br1'
_cell_volume   93.11
_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  0.0  1.0
  Ge  Ge1  1  0.14  0.14  0.14  1.0
  Ge  Ge2  1  0.35  0.35  0.35  1.0
  Br  Br3  1  0.24  0.24  0.24  1.0

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