data_BeMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeMoCl2
_chemical_formula_sum   'Be1 Mo1 Cl2'
_cell_volume   76.8
_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
  Be  Be0  1  0.0  0.0  0.25  1.0
  Mo  Mo3  1  0.5  0.0  0.33  1.0
  Cl  Cl1  1  0.5  0.0  0.9  1.0
  Cl  Cl2  1  0.0  0.0  0.2  1.0

data_BeMoCl2
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.01
_cell_length_b   9.12
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   118.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   BeMoCl2
_chemical_formula_sum   'Be1 Mo1 Cl2'
_cell_volume   76.8
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Be  Be0  1  0.0  0.75  0.0  1.0
  Mo  Mo1  1  0.0  0.67  0.5  1.0
  Cl  Cl2  1  0.0  0.1  0.5  1.0
  Cl  Cl3  1  0.0  0.8  0.0  1.0

Be Mo Cl Cl