data_BaSr2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   4.09
_cell_angle_alpha   100.24
_cell_angle_beta   100.24
_cell_angle_gamma   117.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Ca
_chemical_formula_sum   'Ba1 Sr2 Ca1'
_cell_volume   209.23
_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  0.08  0.0  0.0  1.0
  Sr  Sr2  1  0.34  0.34  0.92  1.0
  Sr  Sr3  1  0.34  0.66  0.92  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0

data_BaSr2Ca
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   7.78
_cell_length_c   7.82
_cell_angle_alpha   116.95
_cell_angle_beta   100.24
_cell_angle_gamma   99.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Ca
_chemical_formula_sum   'Ba1 Sr2 Ca1'
_cell_volume   209.23
_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  0.08  1.0
  Sr  Sr1  1  0.26  0.34  0.68  1.0
  Sr  Sr2  1  0.59  0.66  0.0  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0

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