data_CaMn2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   4.95
_cell_angle_alpha   108.02
_cell_angle_beta   108.02
_cell_angle_gamma   31.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2W
_chemical_formula_sum   'Ca1 Mn2 W1'
_cell_volume   64.26
_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  0.97  0.0  0.07  1.0
  Mn  Mn1  1  0.91  0.0  0.46  1.0
  Mn  Mn2  1  0.55  0.0  0.5  1.0
  W  W3  1  0.38  0.0  0.7  1.0

data_CaMn2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.95
_cell_length_c   5.15
_cell_angle_alpha   108.02
_cell_angle_beta   105.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2W
_chemical_formula_sum   'Ca1 Mn2 W1'
_cell_volume   64.26
_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  0.07  0.97  1.0
  Mn  Mn1  1  0.0  0.46  0.91  1.0
  Mn  Mn2  1  0.0  0.5  0.55  1.0
  W  W3  1  0.0  0.7  0.38  1.0

Ca Mn Mn W
Ca Mn Mn W 0 1 o o o 1 2 o o o 1 3 + o o 2 3 o o o 