data_CaIn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   131.32
_cell_angle_beta   131.32
_cell_angle_gamma   71.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Br
_chemical_formula_sum   'Ca1 In2 Br1'
_cell_volume   119.24
_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  0.0  1.0
  In  In2  1  0.47  0.0  0.44  1.0
  In  In3  1  0.0  0.0  0.87  1.0
  Br  Br0  1  0.0  0.47  0.44  1.0

data_CaIn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   6.0
_cell_angle_alpha   114.34
_cell_angle_beta   114.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Br
_chemical_formula_sum   'Ca1 In2 Br1'
_cell_volume   119.24
_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  Ca0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.13  0.0  0.13  1.0
  In  In2  1  0.56  0.0  0.04  1.0
  Br  Br3  1  0.04  0.47  0.04  1.0

Ca In In Br
Ca In In Br 0 2 o o - 0 1 o o o 0 1 - o - 0 3 o - - 0 3 o o o 1 2 o o - 1 2 + o o 2 3 o - o 2 3 o o + 