data_LaCuPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   4.59
_cell_angle_alpha   109.49
_cell_angle_beta   109.49
_cell_angle_gamma   45.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuPt2
_chemical_formula_sum   'La1 Cu1 Pt2'
_cell_volume   77.73
_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
  La  La1  1  0.06  0.0  0.21  1.0
  Cu  Cu0  1  0.75  0.0  0.76  1.0
  Pt  Pt2  1  0.03  0.0  0.3  1.0
  Pt  Pt3  1  0.57  0.0  0.14  1.0

data_LaCuPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.59
_cell_length_c   5.03
_cell_angle_alpha   109.49
_cell_angle_beta   112.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuPt2
_chemical_formula_sum   'La1 Cu1 Pt2'
_cell_volume   77.73
_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
  La  La0  1  0.0  0.21  0.06  1.0
  Cu  Cu1  1  0.0  0.76  0.75  1.0
  Pt  Pt2  1  0.0  0.14  0.57  1.0
  Pt  Pt3  1  0.0  0.3  0.03  1.0

La Cu Pt Pt
La Cu Pt Pt 0 2 o o o 0 1 - o - 0 3 - o o 1 3 o o + 1 2 + o + 2 3 - o o 