data_BeIn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIn2Br
_chemical_formula_sum   'Be1 In2 Br1'
_cell_volume   93.1
_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
  In  In2  1  0.12  0.0  0.3  1.0
  In  In3  1  0.12  0.0  0.59  1.0
  Br  Br1  1  0.0  0.0  0.94  1.0

data_BeIn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIn2Br
_chemical_formula_sum   'Be1 In2 Br1'
_cell_volume   93.1
_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
  In  In1  1  0.12  0.0  0.3  1.0
  In  In2  1  0.12  0.0  0.59  1.0
  Br  Br3  1  0.0  0.0  0.94  1.0

Be In In Br
Be In In Br 0 3 o o - 0 1 o o o 1 2 o o o 