data_LaZrTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrTa2
_chemical_formula_sum   'La1 Zr1 Ta2'
_cell_volume   93.95
_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  0.72  0.72  0.13  1.0
  Zr  Zr3  1  0.0  0.0  0.56  1.0
  Ta  Ta1  1  0.0  0.0  0.43  1.0
  Ta  Ta2  1  0.72  0.72  0.84  1.0

data_LaZrTa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZrTa2
_chemical_formula_sum   'La2 Zr2 Ta4'
_cell_volume   187.9
_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  0.22  0.5  0.13  1.0
  Zr  Zr1  2  0.0  0.0  0.56  1.0
  Ta  Ta2  2  0.0  0.0  0.43  1.0
  Ta  Ta3  2  0.22  0.5  0.84  1.0

La Zr Ta Ta
La Zr Ta Ta 0 3 o o - 0 2 + + o 1 2 o o o 1 3 - - o 