data_[La8Cu2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [18.8215]
_cell_length_b [4.1176]
_cell_length_c [8.9202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La4CuBr5]
_chemical_formula_sum '[La8 Cu2 Br10]'
_cell_volume [676.7096]
_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
[
  La  La0  4  0.0028  0.0000  0.2258  1.0
  La  La1  4  0.1634  0.5000  0.0718  1.0
  Cu  Cu2  2  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.1670  0.0000  0.8122  1.0
  Br  Br4  4  0.1684  0.0000  0.3277  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]