data_LaBiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBiAs2
_chemical_formula_sum   'La1 Bi1 As2'
_cell_volume   103.55
_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
  La  La3  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.0  0.0  0.23  1.0
  As  As0  1  0.0  0.0  0.49  1.0
  As  As1  1  0.0  0.0  0.98  1.0

data_LaBiAs2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   LaBiAs2
_chemical_formula_sum   'La1 Bi1 As2'
_cell_volume   103.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  La  La0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.0  0.23  1.0
  As  As2  1  0.0  0.0  0.49  1.0
  As  As3  1  0.0  0.0  0.98  1.0

La Bi As As
La Bi As As 0 3 o o - 0 1 o o o 1 3 o o - 1 2 o o o 