data_LaTaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   124.72
_cell_angle_beta   124.72
_cell_angle_gamma   81.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTaCu2
_chemical_formula_sum   'La1 Ta1 Cu2'
_cell_volume   77.27
_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  La2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.71  1.0
  Cu  Cu0  1  0.0  0.28  0.86  1.0
  Cu  Cu1  1  0.28  0.0  0.86  1.0

data_LaTaCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   131.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTaCu2
_chemical_formula_sum   'La2 Ta2 Cu4'
_cell_volume   154.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.71  1.0
  Cu  Cu2  4  0.36  0.36  0.57  1.0

La Ta Cu Cu