data_BaCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.33
_cell_length_b   13.33
_cell_length_c   13.33
_cell_angle_alpha   17.35
_cell_angle_beta   17.35
_cell_angle_gamma   17.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa3
_chemical_formula_sum   'Ba1 Ca3'
_cell_volume   183.57
_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  0.0  0.68  1.0
  Ca  Ca1  1  0.0  0.0  0.36  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ca  Ca3  1  0.0  0.0  0.01  1.0

data_BaCa3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.96
_cell_length_b   4.02
_cell_length_c   13.33
_cell_angle_alpha   90.0
_cell_angle_beta   100.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCa3
_chemical_formula_sum   'Ba2 Ca6'
_cell_volume   367.15
_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  0.0  0.0  0.32  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Ca  Ca2  2  0.0  0.0  0.64  1.0
  Ca  Ca3  2  0.0  0.0  0.99  1.0

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