data_LiBe2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.22
_cell_length_b   3.74
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Cr
_chemical_formula_sum   'Li1 Be2 Cr1'
_cell_volume   42.32
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.76  0.87  0.45  1.0
  Be  Be1  1  0.5  0.87  0.64  1.0
  Cr  Cr2  1  0.52  0.0  0.54  1.0

data_LiBe2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.22
_cell_length_b   3.74
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Cr
_chemical_formula_sum   'Li1 Be2 Cr1'
_cell_volume   42.32
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.5  0.87  0.64  1.0
  Be  Be2  1  0.76  0.87  0.45  1.0
  Cr  Cr3  1  0.52  0.0  0.54  1.0

Li Be Be Cr
Li Be Be Cr 0 2 - - - 0 2 o - - 0 1 - - o 0 1 o - o 0 3 - o - 0 0 + o o 1 3 o + o 2 3 o + o 