data_Ti2BeCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   3.03
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   91.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeCo
_chemical_formula_sum   'Ti2 Be1 Co1'
_cell_volume   51.46
_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  0.34  0.52  0.31  1.0
  Ti  Ti3  1  0.47  0.52  0.42  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.92  0.0  0.87  1.0

data_Ti2BeCo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.96
_cell_length_b   3.03
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   91.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2BeCo
_chemical_formula_sum   'Ti2 Be1 Co1'
_cell_volume   51.46
_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
  Ti  Ti0  1  0.34  0.5  0.31  1.0
  Ti  Ti1  1  0.47  0.5  0.42  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.92  0.0  0.87  1.0

Ti Ti Be Co
Ti Ti Be Co 0 1 o o o 2 3 - o - 