data_CaMnOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   28.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnOs2
_chemical_formula_sum   'Ca1 Mn1 Os2'
_cell_volume   67.98
_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  0.75  1.0
  Mn  Mn1  1  0.08  0.0  0.17  1.0
  Os  Os2  1  0.0  0.0  0.27  1.0
  Os  Os3  1  0.08  0.0  0.54  1.0

data_CaMnOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.15
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   104.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnOs2
_chemical_formula_sum   'Ca1 Mn1 Os2'
_cell_volume   67.98
_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  0.25  0.0  0.25  1.0
  Mn  Mn1  1  0.83  0.08  0.83  1.0
  Os  Os2  1  0.46  0.08  0.46  1.0
  Os  Os3  1  0.73  0.0  0.73  1.0

Ca Mn Os Os
Ca Mn Os Os 0 3 o o o 1 2 o o o 