data_[Ba2Mn2Cu2Se6]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.0656]
_cell_length_b [10.0658]
_cell_length_c [7.2196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaMnCuSe3]
_chemical_formula_sum '[Ba2 Mn2 Cu2 Se6]'
_cell_volume [284.1018]
_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
[
  Ba  Ba0  2  0.2549  0.7500  0.4946  1.0
  Mn  Mn1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  2  0.4580  0.2500  0.9287  1.0
  Se  Se3  4  0.3645  0.0427  0.7482  1.0
  Se  Se4  2  0.0541  0.2500  0.1227  1.0
]