data_[La4P1Se2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4387]
_cell_length_b [4.2931]
_cell_length_c [7.5282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La4PSe2Br]
_chemical_formula_sum '[La4 P1 Se2 Br1]'
_cell_volume [227.0724]
_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
[
  La  La0  2  0.2406  0.5000  0.2285  1
  La  La1  2  0.2545  0.0000  0.7723  1
  P  P2  1  0.0000  0.0000  0.0000  1
  Se  Se3  1  0.5000  0.0000  0.5000  1
  Se  Se4  1  0.5000  0.5000  0.0000  1
  Br  Br5  1  0.0000  0.5000  0.5000  1
]