data_CaMnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   148.85
_cell_angle_beta   148.85
_cell_angle_gamma   44.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnBr
_chemical_formula_sum   'Ca1 Mn1 Br1'
_cell_volume   78.34
_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  0.17  1.0
  Mn  Mn2  1  0.0  0.0  0.3  1.0
  Br  Br0  1  0.0  0.0  0.12  1.0

data_CaMnBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   112.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMnBr
_chemical_formula_sum   'Ca2 Mn2 Br2'
_cell_volume   156.69
_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
  Ca  Ca0  2  0.17  0.0  0.17  1.0
  Mn  Mn1  2  0.3  0.0  0.3  1.0
  Br  Br2  2  0.12  0.0  0.12  1.0

Ca Mn Br