data_Ca3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   116.27
_cell_angle_beta   116.27
_cell_angle_gamma   116.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pt
_chemical_formula_sum   'Ca3 Pt1'
_cell_volume   112.76
_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  0.6  0.5  0.2  1.0
  Ca  Ca1  1  0.0  0.01  0.2  1.0
  Ca  Ca2  1  0.4  0.5  0.2  1.0
  Pt  Pt3  1  0.0  0.0  0.0  1.0

data_Ca3Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   116.27
_cell_angle_beta   101.28
_cell_angle_gamma   101.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pt
_chemical_formula_sum   'Ca3 Pt1'
_cell_volume   112.76
_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  0.2  0.2  0.19  1.0
  Ca  Ca1  1  0.2  0.59  0.7  1.0
  Ca  Ca2  1  0.2  0.8  0.7  1.0
  Pt  Pt3  1  0.0  0.0  0.0  1.0

Ca Ca Ca Pt