data_CaPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   7.4
_cell_angle_alpha   103.97
_cell_angle_beta   103.97
_cell_angle_gamma   53.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt2Br
_chemical_formula_sum   'Ca1 Pt2 Br1'
_cell_volume   111.73
_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  0.33  0.0  0.55  1.0
  Pt  Pt2  1  0.96  0.0  0.56  1.0
  Pt  Pt3  1  0.52  0.0  0.52  1.0
  Br  Br0  1  0.83  0.0  0.16  1.0

data_CaPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.41
_cell_length_c   7.4
_cell_angle_alpha   103.97
_cell_angle_beta   90.0
_cell_angle_gamma   116.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt2Br
_chemical_formula_sum   'Ca1 Pt2 Br1'
_cell_volume   111.73
_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  0.67  0.45  1.0
  Pt  Pt1  1  0.0  0.04  0.44  1.0
  Pt  Pt2  1  0.0  0.48  0.48  1.0
  Br  Br3  1  0.0  0.17  0.84  1.0

Ca Pt Pt Br
Ca Pt Pt Br 0 2 o o o 0 1 - o o 0 3 - o o 1 2 o o o 1 3 o o o 2 3 o o o 2 3 - o o 