data_Be2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.02
_cell_angle_alpha   95.2
_cell_angle_beta   95.2
_cell_angle_gamma   37.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2WBr
_chemical_formula_sum   'Be2 W1 Br1'
_cell_volume   62.91
_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  0.66  0.0  0.81  1.0
  Be  Be1  1  0.42  0.0  0.19  1.0
  W  W3  1  0.04  0.0  0.5  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Be2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.53
_cell_length_c   5.02
_cell_angle_alpha   95.2
_cell_angle_beta   90.0
_cell_angle_gamma   108.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2WBr
_chemical_formula_sum   'Be2 W1 Br1'
_cell_volume   62.91
_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  0.34  0.19  1.0
  Be  Be1  1  0.0  0.58  0.81  1.0
  W  W2  1  0.0  0.96  0.5  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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