data_SrCaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   8.54
_cell_angle_alpha   27.4
_cell_angle_beta   27.4
_cell_angle_gamma   27.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaAs2
_chemical_formula_sum   'Sr1 Ca1 As2'
_cell_volume   116.46
_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  0.0  0.0  0.32  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.25  1.0
  As  As1  1  0.0  0.0  0.4  1.0

data_SrCaAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.01
_cell_length_b   4.05
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   105.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrCaAs2
_chemical_formula_sum   'Sr2 Ca2 As4'
_cell_volume   232.92
_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
  Sr  Sr0  2  0.0  0.0  0.68  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.0  0.0  0.6  1.0
  As  As3  2  0.0  0.0  0.75  1.0

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