data_BaMn2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.91
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Ge
_chemical_formula_sum   'Ba1 Mn2 Ge1'
_cell_volume   90.05
_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
  Ba  Ba0  1  0.04  0.95  0.58  1.0
  Mn  Mn2  1  0.53  0.95  0.36  1.0
  Mn  Mn3  1  0.31  0.0  0.59  1.0
  Ge  Ge1  1  0.35  0.0  0.63  1.0

data_BaMn2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.91
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Ge
_chemical_formula_sum   'Ba1 Mn2 Ge1'
_cell_volume   90.05
_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
  Ba  Ba0  1  0.04  0.95  0.58  1.0
  Mn  Mn1  1  0.31  0.0  0.59  1.0
  Mn  Mn2  1  0.53  0.95  0.36  1.0
  Ge  Ge3  1  0.35  0.0  0.63  1.0

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