data_BaCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   7.05
_cell_angle_alpha   98.63
_cell_angle_beta   98.63
_cell_angle_gamma   33.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa3
_chemical_formula_sum   'Ba1 Ca3'
_cell_volume   187.6
_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  0.14  0.0  0.48  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.73  0.0  0.68  1.0
  Ca  Ca3  1  0.56  0.0  0.29  1.0

data_BaCa3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   6.99
_cell_length_c   7.05
_cell_angle_alpha   98.63
_cell_angle_beta   90.0
_cell_angle_gamma   106.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa3
_chemical_formula_sum   'Ba1 Ca3'
_cell_volume   187.6
_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  0.86  0.52  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.0  0.27  0.32  1.0
  Ca  Ca3  1  0.0  0.44  0.71  1.0

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