data_[Mn8Cu2O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5207]
_cell_length_b [5.8164]
_cell_length_c [6.0162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn4CuO8]
_chemical_formula_sum '[Mn8 Cu2 O16]'
_cell_volume [306.3385]
_cell_formula_units_Z [2]
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
[
  Mn  Mn0  4  0.2500  0.2500  0.0000  1.0
  Mn  Mn1  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu3  2  0.0000  0.5000  0.0000  1.0
  O  O4  8  0.0288  0.2510  0.8020  1.0
  O  O5  4  0.2374  0.5000  0.1985  1.0
  O  O6  4  0.2425  0.5000  0.7795  1.0
]