data_Ba3Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   116.51
_cell_angle_beta   116.51
_cell_angle_gamma   116.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Mn
_chemical_formula_sum   'Ba3 Mn1'
_cell_volume   155.96
_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  0.0  0.39  0.31  1.0
  Ba  Ba1  1  0.94  0.3  0.31  1.0
  Ba  Ba2  1  0.06  0.3  0.31  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

data_Ba3Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   116.51
_cell_angle_beta   100.9
_cell_angle_gamma   100.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Mn
_chemical_formula_sum   'Ba3 Mn1'
_cell_volume   155.96
_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  0.31  0.31  0.91  1.0
  Ba  Ba1  1  0.31  0.24  0.0  1.0
  Ba  Ba2  1  0.31  0.37  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

Ba Ba Ba Mn