data_LaZrAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   150.33
_cell_angle_beta   150.33
_cell_angle_gamma   42.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrAg
_chemical_formula_sum   'La1 Zr1 Ag1'
_cell_volume   77.6
_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  0.24  1.0
  Zr  Zr2  1  0.0  0.0  0.23  1.0
  Ag  Ag0  1  0.0  0.0  0.25  1.0

data_LaZrAg
_symmetry_space_group_name_H-M   I4mm
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   107
_chemical_formula_structural   LaZrAg
_chemical_formula_sum   'La2 Zr2 Ag2'
_cell_volume   155.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, z'
  9  'x+1/2, y+1/2, z+1/2'
  10  '-y+1/2, x+1/2, z+1/2'
  11  '-x+1/2, -y+1/2, z+1/2'
  12  'y+1/2, -x+1/2, z+1/2'
  13  '-x+1/2, y+1/2, z+1/2'
  14  'y+1/2, x+1/2, z+1/2'
  15  'x+1/2, -y+1/2, z+1/2'
  16  '-y+1/2, -x+1/2, z+1/2'
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  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.01  1.0
  Ag  Ag2  2  0.0  0.0  1.0  1.0

La Zr Ag
La Zr Ag 0 2 o o o 0 1 o o o 