data_YZrMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   134.17
_cell_angle_beta   134.17
_cell_angle_gamma   66.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrMn2
_chemical_formula_sum   'Y1 Zr1 Mn2'
_cell_volume   79.07
_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  0.5  1.0
  Zr  Zr3  1  0.0  0.1  0.25  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.1  0.0  0.25  1.0

data_YZrMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.39
_cell_angle_alpha   112.91
_cell_angle_beta   112.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrMn2
_chemical_formula_sum   'Y1 Zr1 Mn2'
_cell_volume   79.07
_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  Y0  1  0.5  0.5  0.5  1.0
  Zr  Zr1  1  0.15  0.25  0.15  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.25  0.15  0.15  1.0

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