data_YZrMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrMn2
_chemical_formula_sum   'Y1 Zr1 Mn2'
_cell_volume   78.4
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.38  1.0
  Mn  Mn0  1  0.7  0.7  0.79  1.0
  Mn  Mn1  1  0.7  0.7  0.97  1.0

data_YZrMn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZrMn2
_chemical_formula_sum   'Y2 Zr2 Mn4'
_cell_volume   156.8
_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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.38  1.0
  Mn  Mn2  2  0.2  0.5  0.79  1.0
  Mn  Mn3  2  0.2  0.5  0.97  1.0

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