data_CaBeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   3.66
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   91.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeAs2
_chemical_formula_sum   'Ca1 Be1 As2'
_cell_volume   87.82
_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
  Ca  Ca3  1  0.06  0.0  0.83  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.17  0.83  0.4  1.0
  As  As1  1  0.95  0.83  0.25  1.0

data_CaBeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.25
_cell_length_c   5.65
_cell_angle_alpha   91.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeAs2
_chemical_formula_sum   'Ca1 Be1 As2'
_cell_volume   87.82
_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
  Ca  Ca0  1  0.0  0.94  0.17  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.17  0.05  0.75  1.0
  As  As3  1  0.17  0.83  0.6  1.0

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