data_[La4Sm4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sm  1.1700  1.8500  1.2290
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2628]
_cell_length_b [4.1312]
_cell_length_c [11.4513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaSmBr3]
_chemical_formula_sum '[La4 Sm4 Br12]'
_cell_volume [706.2048]
_cell_formula_units_Z [4]
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  0.1387  0.0000  0.2894  1
  Sm  Sm1  4  0.0820  0.5000  0.9554  1
  Br  Br2  4  0.0465  0.0000  0.7477  1
  Br  Br3  4  0.1569  0.5000  0.5062  1
  Br  Br4  4  0.2230  0.0000  0.1168  1
]