data_YZr2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   131.7
_cell_angle_beta   131.7
_cell_angle_gamma   70.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Cr
_chemical_formula_sum   'Y1 Zr2 Cr1'
_cell_volume   85.97
_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  Y1  1  0.21  0.0  0.2  1.0
  Zr  Zr2  1  0.0  0.0  0.4  1.0
  Zr  Zr3  1  0.0  0.21  0.2  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_YZr2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.4
_cell_angle_alpha   114.15
_cell_angle_beta   114.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Cr
_chemical_formula_sum   'Y1 Zr2 Cr1'
_cell_volume   85.97
_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  0.8  0.0  0.01  1.0
  Zr  Zr1  1  0.01  0.21  0.01  1.0
  Zr  Zr2  1  0.6  0.0  0.6  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Y Zr Zr Cr
Y Zr Zr Cr 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 