data_[Mn2Cu4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.0087]
_cell_length_b [3.9744]
_cell_length_c [7.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MnCu2Se3]
_chemical_formula_sum '[Mn2 Cu4 Se6]'
_cell_volume [590.0628]
_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  0.1094  0.0561  1
  Cu  Cu1  4  0.1062  0.3354  0.7539  1
  Se  Se2  4  0.1252  0.1586  0.0700  1
  Se  Se3  2  0.0000  0.3901  0.3516  1
]