data_Sr2LaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   3.8
_cell_angle_alpha   99.99
_cell_angle_beta   99.99
_cell_angle_gamma   118.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LaAs
_chemical_formula_sum   'Sr2 La1 As1'
_cell_volume   138.85
_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
  Sr  Sr2  1  0.04  0.13  0.78  1.0
  Sr  Sr3  1  0.04  0.87  0.78  1.0
  La  La1  1  0.39  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Sr2LaAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   6.54
_cell_length_c   6.67
_cell_angle_alpha   115.17
_cell_angle_beta   99.99
_cell_angle_gamma   103.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LaAs
_chemical_formula_sum   'Sr2 La1 As1'
_cell_volume   138.85
_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
  Sr  Sr0  1  0.66  0.87  0.92  1.0
  Sr  Sr1  1  0.91  0.13  0.17  1.0
  La  La2  1  0.0  0.0  0.39  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Sr Sr La As
Sr Sr La As 0 3 o o + 1 3 o + + 1 2 o + + 