data_BaMgMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   3.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgMn2
_chemical_formula_sum   'Ba1 Mg1 Mn2'
_cell_volume   99.11
_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
  Ba  Ba0  1  0.68  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.84  0.89  0.77  1.0
  Mn  Mn3  1  0.84  0.11  0.77  1.0

data_BaMgMn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.55
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaMgMn2
_chemical_formula_sum   'Ba1 Mg1 Mn2'
_cell_volume   99.15
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  -0.0  0.0  0.68  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  2  0.77  0.11  0.84  1.0

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