The material structure described by LuMoO4Br crystallizes in the triclinic P-1 space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), one O(8), one Br(2), and two equivalent Br(1) atoms. In the second Lu site, Lu(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), one O(8), and one Br(2) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Lu(2) and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Lu(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Lu(2) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Lu(1), one Lu(2), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Lu(2) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Lu(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Lu(2) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Lu(1), one Lu(2), and one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to two equivalent Lu(1) atoms. In the second Br site, Br(2) is bonded in a distorted bent 150 degrees geometry to one Lu(1) and one Lu(2) atom. is represented by the CIF file [CIF]
data_LuMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.938
_cell_length_b   7.203
_cell_length_c   10.777
_cell_angle_alpha   102.833
_cell_angle_beta   107.809
_cell_angle_gamma   95.430
_symmetry_Int_Tables_number   1
_cell_volume   492.194
_cell_formula_units_Z   4
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
  Lu  Lu0  1  0.664  0.099  0.730  1.0
  Lu  Lu1  1  0.336  0.901  0.270  1.0
  Lu  Lu2  1  0.379  0.665  0.768  1.0
  Lu  Lu3  1  0.621  0.335  0.232  1.0
  Mo  Mo4  1  0.728  0.816  0.134  1.0
  Mo  Mo5  1  0.272  0.184  0.866  1.0
  Mo  Mo6  1  0.772  0.585  0.627  1.0
  Mo  Mo7  1  0.228  0.415  0.373  1.0
  Br  Br8  1  0.265  0.007  0.521  1.0
  Br  Br9  1  0.735  0.993  0.479  1.0
  Br  Br10  1  0.190  0.721  0.985  1.0
  Br  Br11  1  0.810  0.279  0.015  1.0
  O  O12  1  0.655  0.733  0.955  1.0
  O  O13  1  0.345  0.267  0.045  1.0
  O  O14  1  0.999  0.888  0.205  1.0
  O  O15  1  0.001  0.112  0.795  1.0
  O  O16  1  0.648  0.626  0.200  1.0
  O  O17  1  0.352  0.374  0.800  1.0
  O  O18  1  0.408  0.987  0.814  1.0
  O  O19  1  0.592  0.013  0.186  1.0
  O  O20  1  0.041  0.655  0.670  1.0
  O  O21  1  0.959  0.345  0.330  1.0
  O  O22  1  0.728  0.392  0.699  1.0
  O  O23  1  0.272  0.608  0.301  1.0
  O  O24  1  0.669  0.500  0.446  1.0
  O  O25  1  0.331  0.500  0.554  1.0
  O  O26  1  0.654  0.782  0.704  1.0
  O  O27  1  0.346  0.218  0.296  1.0
[/CIF]
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The material structure described by LuMoO4Br crystallizes in the triclinic P-1 space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), one O(8), one Br(2), and two equivalent Br(1) atoms. In the second Lu site, Lu(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), one O(8), and one Br(2) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Lu(2) and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Lu(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Lu(2) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Lu(1), one Lu(2), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Lu(2) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Lu(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Lu(2) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Lu(1), one Lu(2), and one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to two equivalent Lu(1) atoms. In the second Br site, Br(2) is bonded in a distorted bent 150 degrees geometry to one Lu(1) and one Lu(2) atom. is represented by the CIF file [CIF]
data_LuMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.938
_cell_length_b   7.203
_cell_length_c   10.777
_cell_angle_alpha   102.833
_cell_angle_beta   107.809
_cell_angle_gamma   95.430
_symmetry_Int_Tables_number   1
_cell_volume   492.194
_cell_formula_units_Z   4
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
  Lu  Lu0  1  0.664  0.099  0.730  1.0
  Lu  Lu1  1  0.336  0.901  0.270  1.0
  Lu  Lu2  1  0.379  0.665  0.768  1.0
  Lu  Lu3  1  0.621  0.335  0.232  1.0
  Mo  Mo4  1  0.728  0.816  0.134  1.0
  Mo  Mo5  1  0.272  0.184  0.866  1.0
  Mo  Mo6  1  0.772  0.585  0.627  1.0
  Mo  Mo7  1  0.228  0.415  0.373  1.0
  Br  Br8  1  0.265  0.007  0.521  1.0
  Br  Br9  1  0.735  0.993  0.479  1.0
  Br  Br10  1  0.190  0.721  0.985  1.0
  Br  Br11  1  0.810  0.279  0.015  1.0
  O  O12  1  0.655  0.733  0.955  1.0
  O  O13  1  0.345  0.267  0.045  1.0
  O  O14  1  0.999  0.888  0.205  1.0
  O  O15  1  0.001  0.112  0.795  1.0
  O  O16  1  0.648  0.626  0.200  1.0
  O  O17  1  0.352  0.374  0.800  1.0
  O  O18  1  0.408  0.987  0.814  1.0
  O  O19  1  0.592  0.013  0.186  1.0
  O  O20  1  0.041  0.655  0.670  1.0
  O  O21  1  0.959  0.345  0.330  1.0
  O  O22  1  0.728  0.392  0.699  1.0
  O  O23  1  0.272  0.608  0.301  1.0
  O  O24  1  0.669  0.500  0.446  1.0
  O  O25  1  0.331  0.500  0.554  1.0
  O  O26  1  0.654  0.782  0.704  1.0
  O  O27  1  0.346  0.218  0.296  1.0
[/CIF]
.