data_Be2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   2.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2MoBr
_chemical_formula_sum   'Be2 Mo1 Br1'
_cell_volume   55.53
_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  0.29  0.13  0.44  1.0
  Be  Be1  1  0.29  0.87  0.44  1.0
  Mo  Mo3  1  0.57  0.0  0.0  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Be2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   110.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2MoBr
_chemical_formula_sum   'Be2 Mo1 Br1'
_cell_volume   55.53
_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  0.44  0.29  0.13  1.0
  Be  Be1  1  0.44  0.29  0.87  1.0
  Mo  Mo2  1  -0.0  0.57  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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