data_CaMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMo2Br
_chemical_formula_sum   'Ca1 Mo2 Br1'
_cell_volume   79.42
_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  Ca1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.75  0.0  0.62  1.0
  Mo  Mo3  1  0.75  0.0  0.9  1.0
  Br  Br0  1  0.0  0.0  0.76  1.0

data_CaMo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMo2Br
_chemical_formula_sum   'Ca1 Mo2 Br1'
_cell_volume   79.42
_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  0.0  0.0  1.0
  Mo  Mo1  1  0.75  0.0  0.62  1.0
  Mo  Mo2  1  0.75  0.0  0.9  1.0
  Br  Br3  1  0.0  0.0  0.76  1.0

Ca Mo Mo Br