data_[Mn2Cu8Ni6]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0158]
_cell_length_b [2.6142]
_cell_length_c [4.3225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnCu4Ni3]
_chemical_formula_sum '[Mn2 Cu8 Ni6]'
_cell_volume [186.8325]
_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  2  0.0000  0.5000  0.0000  1
  Cu  Cu1  4  0.1250  0.5000  0.4826  1
  Cu  Cu2  4  0.2490  0.5000  0.2472  1
  Ni  Ni3  4  0.1233  0.0000  0.9777  1
  Ni  Ni4  2  0.0000  0.0000  0.5000  1
]