data_LaZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   8.05
_cell_angle_alpha   23.69
_cell_angle_beta   23.69
_cell_angle_gamma   23.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrFe2
_chemical_formula_sum   'La1 Zr1 Fe2'
_cell_volume   74.05
_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  La2  1  0.0  0.0  0.74  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.5  1.0
  Fe  Fe1  1  0.0  0.0  0.97  1.0

data_LaZrFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.73
_cell_length_b   3.31
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   103.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZrFe2
_chemical_formula_sum   'La2 Zr2 Fe4'
_cell_volume   148.1
_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  0.26  1.0
  Zr  Zr1  2  -0.0  0.0  0.0  1.0
  Fe  Fe2  2  -0.0  0.0  0.5  1.0
  Fe  Fe3  2  -0.0  0.0  0.03  1.0

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