data_Ca2PtCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PtCl
_chemical_formula_sum   'Ca2 Pt1 Cl1'
_cell_volume   94.79
_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  0.48  0.0  0.47  1.0
  Ca  Ca1  1  0.48  0.0  0.15  1.0
  Pt  Pt3  1  0.0  0.0  0.81  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2PtCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2PtCl
_chemical_formula_sum   'Ca2 Pt1 Cl1'
_cell_volume   94.8
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.48  0.0  0.15  1.0
  Ca  Ca1  1  0.48  0.0  0.47  1.0
  Pt  Pt2  1  0.0  0.0  0.81  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ca Ca Pt Cl
Ca Ca Pt Cl 0 1 o o o 1 3 o o o 1 3 + o o 2 3 o o + 