data_Mn2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   143.25
_cell_angle_beta   143.25
_cell_angle_gamma   52.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2GeBr
_chemical_formula_sum   'Mn2 Ge1 Br1'
_cell_volume   74.95
_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
  Mn  Mn2  1  0.0  0.88  0.66  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.33  1.0
  Br  Br0  1  0.88  0.0  0.66  1.0

data_Mn2GeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   5.95
_cell_angle_alpha   108.37
_cell_angle_beta   108.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2GeBr
_chemical_formula_sum   'Mn2 Ge1 Br1'
_cell_volume   74.95
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.79  0.66  0.79  1.0
  Ge  Ge2  1  0.33  0.33  0.33  1.0
  Br  Br3  1  0.66  0.79  0.79  1.0

Mn Mn Ge Br
Mn Mn Ge Br 0 3 - + o 0 1 o + + 1 3 - o - 1 2 o o o 