data_CaY2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   148.26
_cell_angle_beta   124.37
_cell_angle_gamma   65.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Cr
_chemical_formula_sum   'Ca1 Y2 Cr1'
_cell_volume   110.62
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.0  0.97  0.09  1.0
  Y  Y3  1  0.74  0.0  0.26  1.0
  Cr  Cr1  1  0.0  0.0  0.35  1.0

data_CaY2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.94
_cell_length_c   6.36
_cell_angle_alpha   117.82
_cell_angle_beta   105.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Cr
_chemical_formula_sum   'Ca1 Y2 Cr1'
_cell_volume   110.62
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.48  0.74  0.48  1.0
  Y  Y2  1  0.91  0.88  0.88  1.0
  Cr  Cr3  1  0.65  0.65  0.65  1.0

Ca Y Y Cr
Ca Y Y Cr 0 1 o - o 1 3 o + o 2 3 + o o 