data_LaTi2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   149.17
_cell_angle_beta   129.04
_cell_angle_gamma   60.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Co
_chemical_formula_sum   'La1 Ti2 Co1'
_cell_volume   78.11
_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
  La  La1  1  0.0  0.0  0.03  1.0
  Ti  Ti2  1  0.55  0.0  0.03  1.0
  Ti  Ti3  1  0.0  0.51  1.0  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0

data_LaTi2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.01
_cell_length_c   5.83
_cell_angle_alpha   115.48
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Co
_chemical_formula_sum   'La1 Ti2 Co1'
_cell_volume   78.11
_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
  La  La0  1  0.0  0.03  0.03  1.0
  Ti  Ti1  1  0.0  0.03  0.48  1.0
  Ti  Ti2  1  0.49  0.49  0.49  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0

La Ti Ti Co
La Ti Ti Co 0 3 o o o 0 1 o o o 0 1 - o o 0 2 o - - 0 2 o o - 1 2 o - 1 2 o o - 1 2 + - - 1 2 + o o 1 1 o + + 1 3 o o o 1 3 + o o 2 3 o + + 2 3 o o + 2 2 o + + 