data_Ca2YCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YCr
_chemical_formula_sum   'Ca2 Y1 Cr1'
_cell_volume   110.19
_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  0.35  0.0  0.5  1.0
  Ca  Ca1  1  0.0  0.35  0.5  1.0
  Y  Y3  1  0.35  0.35  0.0  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

data_Ca2YCr
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   5.0
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   Ca2YCr
_chemical_formula_sum   'Ca4 Y2 Cr2'
_cell_volume   220.37
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  4  0.5  0.17  0.17  1.0
  Y  Y1  2  0.0  0.0  0.35  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0

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