data_TiBeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   4.87
_cell_length_c   3.14
_cell_angle_alpha   76.48
_cell_angle_beta   67.11
_cell_angle_gamma   36.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeAs
_chemical_formula_sum   'Ti1 Be1 As1'
_cell_volume   42.6
_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  Ti2  1  0.89  0.51  0.95  1.0
  Be  Be1  1  0.89  0.51  0.86  1.0
  As  As0  1  0.89  0.51  0.18  1.0

data_TiBeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.78
_cell_length_b   8.99
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   127.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBeAs
_chemical_formula_sum   'Ti2 Be2 As2'
_cell_volume   85.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.39  0.5  0.84  1.0
  Be  Be1  2  0.39  0.5  0.75  1.0
  As  As2  2  0.39  0.5  0.07  1.0

Ti Be As