data_[Ba2Mn2Cu4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5811]
_cell_length_b [7.5172]
_cell_length_c [9.3805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaMn(CuBr4)2]
_chemical_formula_sum '[Ba2 Mn2 Cu4 Br16]'
_cell_volume [745.9315]
_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  0.0000  0.0000  0.5000  1.0
  Mn  Mn1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.1460  0.5000  0.7814  1.0
  Br  Br3  8  0.0013  0.2390  0.1970  1.0
  Br  Br4  4  0.1891  0.5000  0.5343  1.0
  Br  Br5  4  0.2345  0.0000  1.0000  1.0
]