data_Ca2PtSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   38.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PtSe
_chemical_formula_sum   'Ca2 Pt1 Se1'
_cell_volume   96.26
_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  0.96  1.0
  Ca  Ca1  1  0.26  0.0  0.87  1.0
  Pt  Pt2  1  0.26  0.0  0.8  1.0
  Se  Se3  1  0.0  0.0  0.97  1.0

data_Ca2PtSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.53
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   109.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PtSe
_chemical_formula_sum   'Ca2 Pt1 Se1'
_cell_volume   96.26
_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  0.04  0.0  0.04  1.0
  Ca  Ca1  1  0.13  0.26  0.13  1.0
  Pt  Pt2  1  0.2  0.26  0.2  1.0
  Se  Se3  1  0.03  0.0  0.03  1.0

Ca Ca Pt Se