data_ZrMnAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnAu2
_chemical_formula_sum   'Zr1 Mn1 Au2'
_cell_volume   73.35
_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
  Zr  Zr3  1  0.11  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.56  0.06  0.52  1.0
  Au  Au1  1  0.56  0.94  0.52  1.0

data_ZrMnAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   102.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnAu2
_chemical_formula_sum   'Zr1 Mn1 Au2'
_cell_volume   73.35
_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
  Zr  Zr0  1  0.0  0.11  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.52  0.56  0.06  1.0
  Au  Au3  1  0.52  0.56  0.94  1.0

Zr Mn Au Au
Zr Mn Au Au 0 1 o o o 2 3 o - o 