data_BaCaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98
_cell_length_b   9.74
_cell_length_c   3.79
_cell_angle_alpha   82.63
_cell_angle_beta   75.26
_cell_angle_gamma   22.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaY
_chemical_formula_sum   'Ba1 Ca1 Y1'
_cell_volume   128.1
_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  0.18  0.1  0.09  1.0
  Ca  Ca1  1  0.18  0.1  0.14  1.0
  Y  Y2  1  0.18  0.1  0.75  1.0

data_BaCaY
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   18.98
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   125.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaY
_chemical_formula_sum   'Ba2 Ca2 Y2'
_cell_volume   256.19
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.18  0.0  0.27  1.0
  Ca  Ca1  2  0.18  0.0  0.31  1.0
  Y  Y2  2  0.18  0.0  0.93  1.0

Ba Ca Y