data_MgP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   132.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgP2Br
_chemical_formula_sum   'Mg1 P2 Br1'
_cell_volume   98.6
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.16  0.66  0.99  1.0
  P  P3  1  0.16  0.34  0.99  1.0
  Br  Br0  1  0.32  0.0  0.0  1.0

data_MgP2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.64
_cell_length_b   3.99
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   113.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgP2Br
_chemical_formula_sum   'Mg1 P2 Br1'
_cell_volume   98.6
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  1  0.0  0.0  0.0  1.0
  P  P1  1  0.34  0.0  0.18  1.0
  P  P2  1  0.66  0.0  0.5  1.0
  Br  Br3  1  0.0  0.0  0.68  1.0

Mg P P Br
Mg P P Br 0 2 o o - 1 3 o + + 