data_[Ba4Mn8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8097]
_cell_length_b [4.2363]
_cell_length_c [8.0794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaMn2]
_chemical_formula_sum '[Ba4 Mn8]'
_cell_volume [300.3881]
_cell_formula_units_Z [4]
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  4  0.0640  0.5000  0.8406  1
  Mn  Mn1  4  0.1358  0.0000  0.5666  1
  Mn  Mn2  4  0.2455  0.0000  0.3812  1
]