data_SrCaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   3.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaAs2
_chemical_formula_sum   'Sr1 Ca1 As2'
_cell_volume   103.58
_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  Sr3  1  0.61  0.0  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.81  0.96  0.75  1.0
  As  As1  1  0.81  0.04  0.75  1.0

data_SrCaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   97.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaAs2
_chemical_formula_sum   'Sr1 Ca1 As2'
_cell_volume   103.58
_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  0.61  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.75  0.81  0.04  1.0
  As  As3  1  0.75  0.81  0.96  1.0

Sr Ca As As
Sr Ca As As 0 2 o - - 0 3 o o - 1 2 - - - 1 3 - o - 2 3 o + o 