data_TiMnBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   134.73
_cell_angle_beta   134.73
_cell_angle_gamma   65.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnBe2
_chemical_formula_sum   'Ti1 Mn1 Be2'
_cell_volume   44.09
_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
  Ti  Ti3  1  0.0  0.0  0.74  1.0
  Mn  Mn2  1  0.72  0.0  0.87  1.0
  Be  Be0  1  0.0  0.72  0.87  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0

data_TiMnBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   4.46
_cell_angle_alpha   112.64
_cell_angle_beta   112.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnBe2
_chemical_formula_sum   'Ti1 Mn1 Be2'
_cell_volume   44.09
_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
  Ti  Ti0  1  0.26  0.0  0.26  1.0
  Mn  Mn1  1  0.13  0.0  0.85  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Be  Be3  1  0.85  0.72  0.85  1.0

Ti Mn Be Be
Ti Mn Be Be 0 3 o o + 1 3 + o + 2 3 o + + 