data_[Sr3Ti2Mn1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6894]
_cell_length_b [5.6894]
_cell_length_c [7.2192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3Ti2MnO8]
_chemical_formula_sum '[Sr3 Ti2 Mn1 O8]'
_cell_volume [202.3741]
_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
[
  Sr  Sr0  2  0.3333  0.6667  0.6400  1
  Sr  Sr1  1  0.0000  0.0000  0.0000  1
  Ti  Ti2  2  0.3333  0.6667  0.2088  1
  Mn  Mn3  1  0.0000  0.0000  0.5000  1
  O  O4  6  0.1651  0.8349  0.3172  1
  O  O5  2  0.3333  0.6667  0.9609  1
]