data_LaTc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   125.74
_cell_angle_beta   125.74
_cell_angle_gamma   80.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTc2Ir
_chemical_formula_sum   'La1 Tc2 Ir1'
_cell_volume   71.54
_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  0.69  1.0
  Tc  Tc2  1  0.0  0.2  0.84  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.2  0.0  0.84  1.0

data_LaTc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.83
_cell_angle_alpha   117.13
_cell_angle_beta   117.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTc2Ir
_chemical_formula_sum   'La1 Tc2 Ir1'
_cell_volume   71.54
_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  0.69  0.69  0.69  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.64  0.84  0.64  1.0
  Ir  Ir3  1  0.84  0.64  0.64  1.0

La Tc Tc Ir
La Tc Tc Ir 0 1 o o o 0 3 o o o 0 2 o o + 1 2 o o + 2 3 o o - 