data_Ba2CaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   4.34
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaSi
_chemical_formula_sum   'Ba2 Ca1 Si1'
_cell_volume   165.12
_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  0.97  0.17  0.74  1.0
  Ba  Ba1  1  0.9  0.17  0.85  1.0
  Ca  Ca2  1  0.95  0.0  0.8  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Ba2CaSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.34
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaSi
_chemical_formula_sum   'Ba2 Ca1 Si1'
_cell_volume   165.12
_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  0.9  0.17  0.85  1.0
  Ba  Ba1  1  0.97  0.17  0.74  1.0
  Ca  Ca2  1  0.95  0.0  0.8  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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