data_YBe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   144.02
_cell_angle_beta   136.68
_cell_angle_gamma   57.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBe2Br
_chemical_formula_sum   'Y1 Be2 Br1'
_cell_volume   75.05
_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
  Y  Y3  1  0.0  0.0  0.02  1.0
  Be  Be0  1  0.0  0.11  0.53  1.0
  Be  Be1  1  0.77  0.0  0.49  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_YBe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.23
_cell_length_c   5.73
_cell_angle_alpha   111.66
_cell_angle_beta   107.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBe2Br
_chemical_formula_sum   'Y1 Be2 Br1'
_cell_volume   75.05
_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
  Y  Y0  1  0.98  0.98  0.98  1.0
  Be  Be1  1  0.28  0.51  0.28  1.0
  Be  Be2  1  0.47  0.58  0.58  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Y Be Be Br