data_BePBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   148.75
_cell_angle_beta   148.75
_cell_angle_gamma   44.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePBr2
_chemical_formula_sum   'Be1 P1 Br2'
_cell_volume   83.61
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.83  0.13  1.0
  Br  Br1  1  0.83  0.0  0.13  1.0
  Br  Br2  1  0.0  0.0  0.27  1.0

data_BePBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   6.78
_cell_angle_alpha   105.63
_cell_angle_beta   105.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePBr2
_chemical_formula_sum   'Be1 P1 Br2'
_cell_volume   83.61
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.69  0.83  0.69  1.0
  Br  Br2  1  0.73  0.0  0.73  1.0
  Br  Br3  1  0.87  0.0  0.69  1.0

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