data_BaMo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   9.66
_cell_angle_alpha   19.07
_cell_angle_beta   19.07
_cell_angle_gamma   19.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2As
_chemical_formula_sum   'Ba1 Mo2 As1'
_cell_volume   84.1
_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
  Ba  Ba1  1  0.0  0.0  0.22  1.0
  Mo  Mo2  1  0.0  0.0  0.77  1.0
  Mo  Mo3  1  0.0  0.0  0.67  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaMo2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   3.2
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   101.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMo2As
_chemical_formula_sum   'Ba2 Mo4 As2'
_cell_volume   168.2
_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
  Ba  Ba0  2  0.0  0.0  0.78  1.0
  Mo  Mo1  2  0.0  0.0  0.23  1.0
  Mo  Mo2  2  0.0  0.0  0.33  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Ba Mo Mo As
Ba Mo Mo As 0 3 o o o 1 2 o o o 1 3 o o + 