data_[La12As6Se4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0424]
_cell_length_b [4.3546]
_cell_length_c [8.7244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6As3Se2Br]
_chemical_formula_sum '[La12 As6 Se4 Br2]'
_cell_volume [703.3467]
_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  0.0018  0.0000  0.7315  1.0
  La  La1  4  0.1656  0.5000  0.5887  1.0
  La  La2  4  0.1742  0.5000  0.0813  1.0
  As  As3  4  0.1644  0.0000  0.8337  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  4  0.1658  0.0000  0.3316  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]