data_Ca2LaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.92
_cell_length_b   10.92
_cell_length_c   10.92
_cell_angle_alpha   20.32
_cell_angle_beta   20.32
_cell_angle_gamma   20.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaBr
_chemical_formula_sum   'Ca2 La1 Br1'
_cell_volume   137.41
_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
  Ca  Ca1  1  0.0  0.0  0.66  1.0
  Ca  Ca2  1  0.0  0.0  0.42  1.0
  La  La3  1  0.0  0.0  0.04  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ca2LaBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.67
_cell_length_b   3.85
_cell_length_c   10.92
_cell_angle_alpha   90.0
_cell_angle_beta   101.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2LaBr
_chemical_formula_sum   'Ca4 La2 Br2'
_cell_volume   274.81
_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
  Ca  Ca0  2  -0.0  0.0  0.58  1.0
  Ca  Ca1  2  -0.0  0.0  0.34  1.0
  La  La2  2  -0.0  0.0  0.96  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Ca Ca La Br
Ca Ca La Br 0 1 o o o 2 3 o o o 
Ca2LaBr crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Ca(2) and one Br(1) atom. The Ca(1)-Ca(2) bond length is 2.65 Å. The Ca(1)-Br(1) bond length is 3.72 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one Ca(1), six equivalent Ca(2), and one La(1) atom. All Ca(2)-Ca(2) bond lengths are 3.85 Å. The Ca(2)-La(1) bond length is 4.14 Å. La(1) is bonded in a single-bond geometry to one Ca(2) and one Br(1) atom. The La(1)-Br(1) bond length is 0.42 Å. Br(1) is bonded in a single-bond geometry to one Ca(1) and one La(1) atom.