data_ZrMnZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   4.24
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   96.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnZn2
_chemical_formula_sum   'Zr1 Mn1 Zn2'
_cell_volume   62.21
_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  0.02  0.12  0.6  1.0
  Mn  Mn0  1  0.22  0.0  0.04  1.0
  Zn  Zn1  1  0.92  0.12  0.14  1.0
  Zn  Zn2  1  0.38  0.0  0.25  1.0

data_ZrMnZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.24
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   96.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnZn2
_chemical_formula_sum   'Zr1 Mn1 Zn2'
_cell_volume   62.21
_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  0.02  0.12  0.6  1.0
  Mn  Mn1  1  0.22  0.0  0.04  1.0
  Zn  Zn2  1  0.38  0.0  0.25  1.0
  Zn  Zn3  1  0.92  0.12  0.14  1.0

Zr Mn Zn Zn
Zr Mn Zn Zn 0 3 - o o 0 3 o o o 0 2 - o o 0 0 + o o 0 1 o o + 1 2 - o o 1 3 o o o 