data_Ba2CaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaY
_chemical_formula_sum   'Ba2 Ca1 Y1'
_cell_volume   187.12
_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
  Ba  Ba0  1  0.28  0.0  0.51  1.0
  Ba  Ba1  1  0.28  0.0  0.34  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.0  0.0  0.43  1.0

data_Ba2CaY
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaY
_chemical_formula_sum   'Ba2 Ca1 Y1'
_cell_volume   187.12
_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
  Ba  Ba0  1  0.28  0.0  0.34  1.0
  Ba  Ba1  1  0.28  0.0  0.51  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.0  0.0  0.43  1.0

Ba Ba Ca Y
Ba Ba Ca Y 0 3 o o o 1 3 o o o 1 2 o o o 2 2 + + o 2 2 o + o 2 2 + o o 