data_[Ba1Mn2Cu1Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.4637]
_cell_length_b [6.4637]
_cell_length_c [8.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaMn2CuCl8]
_chemical_formula_sum '[Ba1 Mn2 Cu1 Cl8]'
_cell_volume [311.5969]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Mn  Mn1  2  0.3333  0.6667  0.2697  1.0
  Cu  Cu2  1  0.0000  0.0000  0.5000  1.0
  Cl  Cl3  6  0.0006  0.3004  0.6763  1.0
  Cl  Cl4  2  0.3333  0.6667  0.0015  1.0
]