data_BaSr2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Ca
_chemical_formula_sum   'Ba1 Sr2 Ca1'
_cell_volume   211.99
_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  0.37  0.37  0.37  1.0
  Sr  Sr2  1  0.1  0.1  0.1  1.0
  Sr  Sr3  1  0.73  0.73  0.73  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0

data_BaSr2Ca
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   16.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSr2Ca
_chemical_formula_sum   'Ba3 Sr6 Ca3'
_cell_volume   635.97
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.63  1.0
  Sr  Sr1  3  0.0  0.0  0.27  1.0
  Sr  Sr2  3  0.0  0.0  0.9  1.0
  Ca  Ca3  3  0.0  0.0  0.0  1.0

Ba Sr Sr Ca
Ba Sr Sr Ca 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
BaSr2Ca crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent Sr(2), four equivalent Sr(1), and three equivalent Ca(1) atoms. All Ba(1)-Sr(2) bond lengths are 3.90 Å. There are three shorter (4.01 Å) and one longer (4.38 Å) Ba(1)-Sr(1) bond length. All Ba(1)-Ca(1) bond lengths are 3.90 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a single-bond geometry to four equivalent Ba(1), three equivalent Sr(2), and one Ca(1) atom. All Sr(1)-Sr(2) bond lengths are 3.90 Å. The Sr(1)-Ca(1) bond length is 1.62 Å. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to three equivalent Ba(1), three equivalent Sr(1), and four equivalent Ca(1) atoms. There are three shorter (4.01 Å) and one longer (4.38 Å) Sr(2)-Ca(1) bond length. Ca(1) is bonded in a single-bond geometry to three equivalent Ba(1), one Sr(1), and four equivalent Sr(2) atoms.