data_BeGaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   4.1
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   97.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaRe2
_chemical_formula_sum   'Be1 Ga1 Re2'
_cell_volume   55.19
_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
  Ga  Ga1  1  1.0  0.0  0.5  1.0
  Re  Re2  1  0.14  0.05  0.82  1.0
  Re  Re3  1  0.85  0.05  0.19  1.0

data_BeGaRe2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.69
_cell_length_b   4.1
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   97.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   BeGaRe2
_chemical_formula_sum   'Be1 Ga1 Re2'
_cell_volume   55.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ga  Ga1  1  0.0  0.0  0.5  1.0
  Re  Re2  2  0.14  0.05  0.82  1.0

Be Ga Re Re
Be Ga Re Re 0 3 - o o 0 2 o o - 1 3 o o o 1 2 + o o 