data_BMoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BMoAs2
_chemical_formula_sum   'B1 Mo1 As2'
_cell_volume   67.2
_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
  B  B2  1  0.0  0.0  0.95  1.0
  Mo  Mo3  1  0.62  0.0  0.47  1.0
  As  As0  1  0.0  0.0  0.48  1.0
  As  As1  1  0.62  0.0  0.27  1.0

data_BMoAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BMoAs2
_chemical_formula_sum   'B1 Mo1 As2'
_cell_volume   67.2
_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
  B  B0  1  0.0  0.0  0.95  1.0
  Mo  Mo1  1  0.62  0.0  0.47  1.0
  As  As2  1  0.0  0.0  0.48  1.0
  As  As3  1  0.62  0.0  0.27  1.0

B Mo As As
B Mo As As 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o + 0 3 o o + 1 2 + o o 1 3 o o o 