data_Sr2CaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   6.93
_cell_angle_alpha   102.09
_cell_angle_beta   102.09
_cell_angle_gamma   42.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaSi
_chemical_formula_sum   'Sr2 Ca1 Si1'
_cell_volume   149.13
_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  0.74  0.0  0.41  1.0
  Sr  Sr3  1  0.34  0.0  0.34  1.0
  Ca  Ca0  1  0.54  0.0  0.38  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_Sr2CaSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   5.71
_cell_length_c   6.93
_cell_angle_alpha   102.09
_cell_angle_beta   90.0
_cell_angle_gamma   111.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaSi
_chemical_formula_sum   'Sr2 Ca1 Si1'
_cell_volume   149.13
_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  0.0  0.26  0.59  1.0
  Sr  Sr1  1  0.0  0.66  0.66  1.0
  Ca  Ca2  1  0.0  0.46  0.62  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Sr Sr Ca Si
Sr Sr Ca Si 0 2 o o o 1 2 o o o 1 3 o o o 