data_[Sr4P1Se1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [7.7526]
_cell_length_b [4.4688]
_cell_length_c [7.7892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sr4PSeBr2]
_chemical_formula_sum '[Sr4 P1 Se1 Br2]'
_cell_volume [254.6737]
_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
[
  Sr  Sr0  2  0.2511  0.0000  0.7198  1.0
  Sr  Sr1  2  0.2716  0.5000  0.2845  1.0
  P  P2  1  0.5000  0.0000  0.5000  1.0
  Se  Se3  1  0.0000  0.5000  0.5000  1.0
  Br  Br4  1  0.0000  0.0000  0.0000  1.0
  Br  Br5  1  0.5000  0.5000  0.0000  1.0
]