data_CaPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   4.15
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   105.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPtBr2
_chemical_formula_sum   'Ca1 Pt1 Br2'
_cell_volume   112.44
_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  Ca2  1  0.78  0.0  0.86  1.0
  Pt  Pt3  1  0.83  0.07  0.77  1.0
  Br  Br0  1  0.95  0.0  0.4  1.0
  Br  Br1  1  0.61  0.07  0.29  1.0

data_CaPtBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.15
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   105.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPtBr2
_chemical_formula_sum   'Ca1 Pt1 Br2'
_cell_volume   112.44
_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  0.78  0.0  0.86  1.0
  Pt  Pt1  1  0.83  0.07  0.77  1.0
  Br  Br2  1  0.61  0.07  0.29  1.0
  Br  Br3  1  0.95  0.0  0.4  1.0

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