data_[Mg2P4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2957]
_cell_length_b [13.6210]
_cell_length_c [8.5858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(PBr4)2]
_chemical_formula_sum '[Mg2 P4 Br16]'
_cell_volume [1052.9236]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.0000  1
  P  P1  4  0.2142  0.0000  0.7168  1
  Br  Br2  8  0.2134  0.1286  0.8918  1
  Br  Br3  4  0.0470  0.5000  0.2874  1
  Br  Br4  4  0.1492  0.0000  0.2791  1
]