data_[Ba4Ge1P1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.3878]
_cell_length_b [4.6542]
_cell_length_c [8.5515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4GePBr2]
_chemical_formula_sum '[Ba4 Ge1 P1 Br2]'
_cell_volume [317.1919]
_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
[
  Ba  Ba0  2  0.2322  0.5000  0.2135  1.0
  Ba  Ba1  2  0.2471  0.0000  0.7764  1.0
  Ge  Ge2  1  0.5000  0.5000  0.0000  1.0
  P  P3  1  0.0000  0.0000  0.0000  1.0
  Br  Br4  1  0.0000  0.5000  0.5000  1.0
  Br  Br5  1  0.5000  0.0000  0.5000  1.0
]