data_LaTcNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   129.07
_cell_angle_beta   129.07
_cell_angle_gamma   74.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTcNi2
_chemical_formula_sum   'La1 Tc1 Ni2'
_cell_volume   65.2
_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  0.0  0.82  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.07  0.91  1.0
  Ni  Ni2  1  0.07  0.0  0.91  1.0

data_LaTcNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   127.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTcNi2
_chemical_formula_sum   'La2 Tc2 Ni4'
_cell_volume   130.4
_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
  La  La0  2  0.0  0.0  0.82  1.0
  Tc  Tc1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  4  0.47  0.47  0.84  1.0

La Tc Ni Ni
La Tc Ni Ni 0 2 o o o 0 3 o o o 1 2 o o - 1 3 o o - 2 3 o o o 