data_Ba2CaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   99.6
_cell_angle_beta   99.6
_cell_angle_gamma   33.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaY
_chemical_formula_sum   'Ba2 Ca1 Y1'
_cell_volume   184.99
_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  0.81  0.0  0.79  1.0
  Ba  Ba1  1  0.39  0.0  0.11  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.1  0.0  0.45  1.0

data_Ba2CaY
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   99.6
_cell_angle_beta   90.0
_cell_angle_gamma   106.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaY
_chemical_formula_sum   'Ba2 Ca1 Y1'
_cell_volume   184.99
_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  0.0  0.19  0.21  1.0
  Ba  Ba1  1  0.0  0.61  0.89  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.0  0.9  0.55  1.0

Ba Ba Ca Y